1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide

C14H13N5O2S — CID 17021541

IUPAC1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)nn1C
InChIInChI=1S/C14H13N5O2S/c1-8-7-11(16-18(8)2)12(20)17-19-13(21)9-5-3-4-6-10(9)15-14(19)22/h3-7H,1-2H3,(H,15,22)(H,17,20)
InChIKeyITDDKUUJXGKKSV-UHFFFAOYSA-N
MW315.36 g/mol
LogP1.48
Rot. Bonds2

About 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide

1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide (PubChem CID 17021541) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
PubChem CID17021541
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)nn1C
InChIInChI=1S/C14H13N5O2S/c1-8-7-11(16-18(8)2)12(20)17-19-13(21)9-5-3-4-6-10(9)15-14(19)22/h3-7H,1-2H3,(H,15,22)(H,17,20)
InChIKeyITDDKUUJXGKKSV-UHFFFAOYSA-N
XLogP1.48
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 804987
N-(2,6-dimethylphenyl)-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
CID 3665092
4-ethoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3311158
3-(4-methoxyphenyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-1H-pyrazole-5-carboxamide
CID 3461121
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
CID 2797243
3-(1,5-dimethylpyrazol-4-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4775218
2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 3391433
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
2-(1-adamantyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4775451
1,5-dimethyl-N-(phenylcarbamothioyl)pyrazole-3-carboxamide
CID 174530677

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide (CID 17021541) is 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide is Cc1cc(C(=O)Nn2c(=S)[nH]c3ccccc3c2=O)nn1C.
What is the InChIKey of 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
The InChIKey is ITDDKUUJXGKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-7-11(16-18(8)2)12(20)17-19-13(21)9-5-3-4-6-10(9)15-14(19)22/h3-7H,1-2H3,(H,15,22)(H,17,20).
What are the key properties of 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide?
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide has a molecular weight of 315.36 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 17021541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).