9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

C12H10ClN5OS — CID 25172829

IUPAC9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1C(=S)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C12H10ClN5OS/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
InChIKeyMDUNZVLKLOSLRK-UHFFFAOYSA-N
MW307.77 g/mol
LogP1.28
Rot. Bonds1

About 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (PubChem CID 25172829) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.

Molecular Properties

Compound Name9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
PubChem CID25172829
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC Name9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESCN1C(=S)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23
InChIInChI=1S/C12H10ClN5OS/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19)
InChIKeyMDUNZVLKLOSLRK-UHFFFAOYSA-N
XLogP1.28
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The IUPAC name of 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (CID 25172829) is 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.
What is the SMILES notation for 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The canonical SMILES for 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is CN1C(=S)c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c1c23.
What is the InChIKey of 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The InChIKey is MDUNZVLKLOSLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c1-18-10-5-3(12(18)20)2-4(11(16)19)17-9(5)7(14)6(13)8(10)15/h2H,14-15H2,1H3,(H2,16,19).
What are the key properties of 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide has a molecular weight of 307.77 g/mol, XLogP of 1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diamino-10-chloro-2-methyl-3-sulfanylidene-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is sourced from PubChem (CID 25172829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).