4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C17H16N4OS2 — CID 1300595

IUPAC4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIInChI=1S/C17H16N4OS2/c1-11-4-6-13(7-5-11)21-15(18)14(24-17(21)23)16(22)20-10-12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,22)
InChIKeyNGAPUHFHUNFRMS-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.48
Rot. Bonds4

About 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 1300595) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID1300595
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1
InChIInChI=1S/C17H16N4OS2/c1-11-4-6-13(7-5-11)21-15(18)14(24-17(21)23)16(22)20-10-12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,22)
InChIKeyNGAPUHFHUNFRMS-UHFFFAOYSA-N
XLogP3.48
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethylphenyl)-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 929832
1-(4-Methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 4677493
3-Allyl-4-amino-N-(3-pyridinylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 752648
N-(4-isopropylphenyl)-2-((2-oxo-1-(pyridin-3-ylmethyl)-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 16032798
(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
3-(2-Phenylethyl)-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2047913
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
1-[4-(Propan-2-yl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 6470487
1-(4-Ethylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 24818651
(Z)-5-(pyridin-2-ylmethylene)-2-thioxo-3-(m-tolyl)thiazolidin-4-one
CID 1887520
3-Benzyl-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1887428
(5Z)-3-(1-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5852660

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 1300595) is 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(-n2c(N)c(C(=O)NCc3cccnc3)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is NGAPUHFHUNFRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-11-4-6-13(7-5-11)21-15(18)14(24-17(21)23)16(22)20-10-12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,22).
What are the key properties of 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 356.48 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1300595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).