2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride

C88H134Cl3IN18O5S9 — CID 159189701

IUPAC2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
SMILESCCN(CC)CCCl.CCN(CC)CCN1CCSc2cc(N)ccc21.CCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21.CSC(=NI)c1cccs1.Cl.Cl.NN.O.O=[N+]([O-])c1ccc2c(c1)SCCN2.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1
InChIInChI=1S/2C20H27N3S2.C14H21N3O2S.C14H23N3S.C8H8N2O2S.C6H14ClN.C6H6INS2.2ClH.H4N2.H2O/c2*1-3-22(4-2)9-10-23-11-13-25-20-15-16(7-8-18(20)23)14-17(21)19-6-5-12-24-19;1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16;1-3-16(4-2)7-8-17-9-10-18-14-11-12(15)5-6-13(14)17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;1-3-8(4-2)6-5-7;1-9-6(8-7)5-3-2-4-10-5;;;1-2;/h2*5-8,12,15,21H,3-4,9-11,13-14H2,1-2H3;5-6,11H,3-4,7-10H2,1-2H3;5-6,11H,3-4,7-10,15H2,1-2H3;1-2,5,9H,3-4H2;3-6H2,1-2H3;2-4H,1H3;2*1H;1-2H2;1H2/b2*21-17-;;;;;;;;;
InChIKeyWABULKFCBSLBNI-WMWNCTNMSA-N
MW2046.03 g/mol
LogP20.32
Rot. Bonds33

About 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride

2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride (PubChem CID 159189701) has the molecular formula C88H134Cl3IN18O5S9 and a molecular weight of 2046.03 g/mol. Its IUPAC name is 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
PubChem CID159189701
Molecular FormulaC88H134Cl3IN18O5S9
Molecular Weight2046.03 g/mol
Exact Mass2042.64
IUPAC Name2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride
SMILESCCN(CC)CCCl.CCN(CC)CCN1CCSc2cc(N)ccc21.CCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21.CSC(=NI)c1cccs1.Cl.Cl.NN.O.O=[N+]([O-])c1ccc2c(c1)SCCN2.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1
InChIInChI=1S/2C20H27N3S2.C14H21N3O2S.C14H23N3S.C8H8N2O2S.C6H14ClN.C6H6INS2.2ClH.H4N2.H2O/c2*1-3-22(4-2)9-10-23-11-13-25-20-15-16(7-8-18(20)23)14-17(21)19-6-5-12-24-19;1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16;1-3-16(4-2)7-8-17-9-10-18-14-11-12(15)5-6-13(14)17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;1-3-8(4-2)6-5-7;1-9-6(8-7)5-3-2-4-10-5;;;1-2;/h2*5-8,12,15,21H,3-4,9-11,13-14H2,1-2H3;5-6,11H,3-4,7-10H2,1-2H3;5-6,11H,3-4,7-10,15H2,1-2H3;1-2,5,9H,3-4H2;3-6H2,1-2H3;2-4H,1H3;2*1H;1-2H2;1H2/b2*21-17-;;;;;;;;;
InChIKeyWABULKFCBSLBNI-WMWNCTNMSA-N
XLogP20.32
TPSA297.09 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002046.03
LogP ≤ 520.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride?
The IUPAC name of 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride (CID 159189701) is 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride.
What is the SMILES notation for 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride?
The canonical SMILES for 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride is CCN(CC)CCCl.CCN(CC)CCN1CCSc2cc(N)ccc21.CCN(CC)CCN1CCSc2cc([N+](=O)[O-])ccc21.CSC(=NI)c1cccs1.Cl.Cl.NN.O.O=[N+]([O-])c1ccc2c(c1)SCCN2.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1.[H]/N=C(/Cc1ccc2c(c1)SCCN2CCN(CC)CC)c1cccs1.
What is the InChIKey of 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride?
The InChIKey is WABULKFCBSLBNI-WMWNCTNMSA-N. The full InChI is InChI=1S/2C20H27N3S2.C14H21N3O2S.C14H23N3S.C8H8N2O2S.C6H14ClN.C6H6INS2.2ClH.H4N2.H2O/c2*1-3-22(4-2)9-10-23-11-13-25-20-15-16(7-8-18(20)23)14-17(21)19-6-5-12-24-19;1-3-15(4-2)7-8-16-9-10-20-14-11-12(17(18)19)5-6-13(14)16;1-3-16(4-2)7-8-17-9-10-18-14-11-12(15)5-6-13(14)17;11-10(12)6-1-2-7-8(5-6)13-4-3-9-7;1-3-8(4-2)6-5-7;1-9-6(8-7)5-3-2-4-10-5;;;1-2;/h2*5-8,12,15,21H,3-4,9-11,13-14H2,1-2H3;5-6,11H,3-4,7-10H2,1-2H3;5-6,11H,3-4,7-10,15H2,1-2H3;1-2,5,9H,3-4H2;3-6H2,1-2H3;2-4H,1H3;2*1H;1-2H2;1H2/b2*21-17-;;;;;;;;;.
What are the key properties of 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride?
2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride has a molecular weight of 2046.03 g/mol, XLogP of 20.32, 33 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethylethanamine;4-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzothiazin-7-amine;bis(N,N-diethyl-2-[7-(2-imino-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanamine);N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine;hydrazine;methyl N-iodothiophene-2-carboximidothioate;7-nitro-3,4-dihydro-2H-1,4-benzothiazine;hydrate;dihydrochloride is sourced from PubChem (CID 159189701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).