N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide

C13H12N4OS — CID 102921830

IUPACN-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
SMILESNC(=S)C(NC(=O)c1cncnc1)c1ccccc1
InChIInChI=1S/C13H12N4OS/c14-12(19)11(9-4-2-1-3-5-9)17-13(18)10-6-15-8-16-7-10/h1-8,11H,(H2,14,19)(H,17,18)
InChIKeyRVQWUDNZKYPLFO-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.23
Rot. Bonds4

About N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide

N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide (PubChem CID 102921830) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
PubChem CID102921830
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide
SMILESNC(=S)C(NC(=O)c1cncnc1)c1ccccc1
InChIInChI=1S/C13H12N4OS/c14-12(19)11(9-4-2-1-3-5-9)17-13(18)10-6-15-8-16-7-10/h1-8,11H,(H2,14,19)(H,17,18)
InChIKeyRVQWUDNZKYPLFO-UHFFFAOYSA-N
XLogP1.23
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-phenyl-2-sulfanylideneethyl)-6-methylpyridine-3-carboxamide
CID 61121780
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
CID 61121577
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylimidazole-4-carboxamide
CID 103510985
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-bromo-5-chlorobenzamide
CID 107938931
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-1,3-thiazole-4-carboxamide
CID 63021833
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-hydroxy-2-methylbenzamide
CID 82809158
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-methylfuran-3-carboxamide
CID 61119424
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3-methylfuran-2-carboxamide
CID 61119426
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-fluoro-3-methylbenzamide
CID 81481274
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-fluoro-2-hydroxybenzamide
CID 115298723
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-6-methylpyridine-3-carboxamide
CID 94608879

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide (CID 102921830) is N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide is NC(=S)C(NC(=O)c1cncnc1)c1ccccc1.
What is the InChIKey of N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide?
The InChIKey is RVQWUDNZKYPLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c14-12(19)11(9-4-2-1-3-5-9)17-13(18)10-6-15-8-16-7-10/h1-8,11H,(H2,14,19)(H,17,18).
What are the key properties of N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide?
N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-phenyl-2-sulfanylideneethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 102921830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).