(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride

C10H18ClN5O2S2 — CID 173321756

IUPAC(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(NC)n1.Cl
InChIInChI=1S/C10H17N5O2S2.ClH/c1-11-9(5-15(16)17)13-3-4-18-6-8-7-19-10(12-2)14-8;/h5,7,11,13H,3-4,6H2,1-2H3,(H,12,14);1H/b9-5+;
InChIKeyXWUBPKCFTNEXFR-SZKNIZGXSA-N
MW339.87 g/mol
LogP1.72
Rot. Bonds9

About (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride

(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride (PubChem CID 173321756) has the molecular formula C10H18ClN5O2S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride.

Molecular Properties

Compound Name(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
PubChem CID173321756
Molecular FormulaC10H18ClN5O2S2
Molecular Weight339.87 g/mol
Exact Mass339.06
IUPAC Name(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1csc(NC)n1.Cl
InChIInChI=1S/C10H17N5O2S2.ClH/c1-11-9(5-15(16)17)13-3-4-18-6-8-7-19-10(12-2)14-8;/h5,7,11,13H,3-4,6H2,1-2H3,(H,12,14);1H/b9-5+;
InChIKeyXWUBPKCFTNEXFR-SZKNIZGXSA-N
XLogP1.72
TPSA92.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride?
The IUPAC name of (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride (CID 173321756) is (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride.
What is the SMILES notation for (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride?
The canonical SMILES for (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride is CN/C(=C\[N+](=O)[O-])NCCSCc1csc(NC)n1.Cl.
What is the InChIKey of (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride?
The InChIKey is XWUBPKCFTNEXFR-SZKNIZGXSA-N. The full InChI is InChI=1S/C10H17N5O2S2.ClH/c1-11-9(5-15(16)17)13-3-4-18-6-8-7-19-10(12-2)14-8;/h5,7,11,13H,3-4,6H2,1-2H3,(H,12,14);1H/b9-5+;.
What are the key properties of (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride?
(E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-1-N'-[2-[[2-(methylamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine;hydrochloride is sourced from PubChem (CID 173321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).