carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide

C24H21BrCl2N10S2 — CID 169428299

IUPACcarbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
SMILESCc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2.N#CBr.[H]/N=c1\sc(C)c2n1CN2Cc1ccc(Cl)nc1
InChIInChI=1S/C12H10ClN5S.C11H11ClN4S.CBrN/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14;1-7-10-15(6-16(10)11(13)17-7)5-8-2-3-9(12)14-4-8;2-1-3/h2-4H,5,7H2,1H3;2-4,13H,5-6H2,1H3;/b16-12-;13-11-;
InChIKeyOYXSPSCTOULYJE-CHKRNQOJSA-N
MW664.45 g/mol
LogP5.49
Rot. Bonds4

About carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide

carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide (PubChem CID 169428299) has the molecular formula C24H21BrCl2N10S2 and a molecular weight of 664.45 g/mol. Its IUPAC name is carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide.

Molecular Properties

Compound Namecarbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
PubChem CID169428299
Molecular FormulaC24H21BrCl2N10S2
Molecular Weight664.45 g/mol
Exact Mass662.00
IUPAC Namecarbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
SMILESCc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2.N#CBr.[H]/N=c1\sc(C)c2n1CN2Cc1ccc(Cl)nc1
InChIInChI=1S/C12H10ClN5S.C11H11ClN4S.CBrN/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14;1-7-10-15(6-16(10)11(13)17-7)5-8-2-3-9(12)14-4-8;2-1-3/h2-4H,5,7H2,1H3;2-4,13H,5-6H2,1H3;/b16-12-;13-11-;
InChIKeyOYXSPSCTOULYJE-CHKRNQOJSA-N
XLogP5.49
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The IUPAC name of carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide (CID 169428299) is carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide.
What is the SMILES notation for carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The canonical SMILES for carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide is Cc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2.N#CBr.[H]/N=c1\sc(C)c2n1CN2Cc1ccc(Cl)nc1.
What is the InChIKey of carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The InChIKey is OYXSPSCTOULYJE-CHKRNQOJSA-N. The full InChI is InChI=1S/C12H10ClN5S.C11H11ClN4S.CBrN/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14;1-7-10-15(6-16(10)11(13)17-7)5-8-2-3-9(12)14-4-8;2-1-3/h2-4H,5,7H2,1H3;2-4,13H,5-6H2,1H3;/b16-12-;13-11-;.
What are the key properties of carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide has a molecular weight of 664.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-imine;[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide is sourced from PubChem (CID 169428299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).