3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide

C19H13N5OS2 — CID 23905231

IUPAC3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide
SMILESNc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c2c1C(=S)n1cccc1-2
InChIInChI=1S/C19H13N5OS2/c20-14-12-11-10-7-4-8-24(10)19(26)13(11)16(21)23-18(12)27-15(14)17(25)22-9-5-2-1-3-6-9/h1-8H,20H2,(H2,21,23)(H,22,25)
InChIKeyHMZQSTPOJXPQTE-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.72
Rot. Bonds2

About 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide

3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide (PubChem CID 23905231) has the molecular formula C19H13N5OS2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide.

Molecular Properties

Compound Name3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide
PubChem CID23905231
Molecular FormulaC19H13N5OS2
Molecular Weight391.48 g/mol
Exact Mass391.06
IUPAC Name3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide
SMILESNc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c2c1C(=S)n1cccc1-2
InChIInChI=1S/C19H13N5OS2/c20-14-12-11-10-7-4-8-24(10)19(26)13(11)16(21)23-18(12)27-15(14)17(25)22-9-5-2-1-3-6-9/h1-8H,20H2,(H2,21,23)(H,22,25)
InChIKeyHMZQSTPOJXPQTE-UHFFFAOYSA-N
XLogP3.72
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide?
The IUPAC name of 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide (CID 23905231) is 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide.
What is the SMILES notation for 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide?
The canonical SMILES for 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide is Nc1nc2sc(C(=O)Nc3ccccc3)c(N)c2c2c1C(=S)n1cccc1-2.
What is the InChIKey of 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide?
The InChIKey is HMZQSTPOJXPQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS2/c20-14-12-11-10-7-4-8-24(10)19(26)13(11)16(21)23-18(12)27-15(14)17(25)22-9-5-2-1-3-6-9/h1-8H,20H2,(H2,21,23)(H,22,25).
What are the key properties of 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide?
3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diamino-N-phenyl-10-sulfanylidene-5-thia-7,11-diazatetracyclo[7.6.0.02,6.011,15]pentadeca-1,3,6,8,12,14-hexaene-4-carboxamide is sourced from PubChem (CID 23905231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).