N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide

C18H13N5OS2 — CID 135747033

IUPACN,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)c2[nH]c(=S)[nH]c(=S)c12
InChIInChI=1S/C18H13N5OS2/c24-16(19-11-7-3-1-4-8-11)14-13-15(20-18(26)21-17(13)25)23(22-14)12-9-5-2-6-10-12/h1-10H,(H,19,24)(H2,20,21,25,26)
InChIKeyKZVOMWYGKBHAQP-UHFFFAOYSA-N
MW379.47 g/mol
LogP4.39
Rot. Bonds3

About N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide

N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide (PubChem CID 135747033) has the molecular formula C18H13N5OS2 and a molecular weight of 379.47 g/mol. Its IUPAC name is N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide
PubChem CID135747033
Molecular FormulaC18H13N5OS2
Molecular Weight379.47 g/mol
Exact Mass379.06
IUPAC NameN,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)c2[nH]c(=S)[nH]c(=S)c12
InChIInChI=1S/C18H13N5OS2/c24-16(19-11-7-3-1-4-8-11)14-13-15(20-18(26)21-17(13)25)23(22-14)12-9-5-2-6-10-12/h1-10H,(H,19,24)(H2,20,21,25,26)
InChIKeyKZVOMWYGKBHAQP-UHFFFAOYSA-N
XLogP4.39
TPSA78.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide?
The IUPAC name of N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide (CID 135747033) is N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide is O=C(Nc1ccccc1)c1nn(-c2ccccc2)c2[nH]c(=S)[nH]c(=S)c12.
What is the InChIKey of N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide?
The InChIKey is KZVOMWYGKBHAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS2/c24-16(19-11-7-3-1-4-8-11)14-13-15(20-18(26)21-17(13)25)23(22-14)12-9-5-2-6-10-12/h1-10H,(H,19,24)(H2,20,21,25,26).
What are the key properties of N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide?
N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-diphenyl-4,6-bis(sulfanylidene)-7H-pyrazolo[5,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 135747033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).