4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C12H13N3OS2 — CID 3432012

IUPAC4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1C
InChIInChI=1S/C12H13N3OS2/c1-6-3-4-8(5-7(6)2)15-10(13)9(11(14)16)18-12(15)17/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyWOBSQBNSRUKBRB-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.57
Rot. Bonds2

About 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 3432012) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID3432012
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1C
InChIInChI=1S/C12H13N3OS2/c1-6-3-4-8(5-7(6)2)15-10(13)9(11(14)16)18-12(15)17/h3-5H,13H2,1-2H3,(H2,14,16)
InChIKeyWOBSQBNSRUKBRB-UHFFFAOYSA-N
XLogP2.57
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
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 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 3432012) is 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(-n2c(N)c(C(N)=O)sc2=S)cc1C.
What is the InChIKey of 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is WOBSQBNSRUKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-6-3-4-8(5-7(6)2)15-10(13)9(11(14)16)18-12(15)17/h3-5H,13H2,1-2H3,(H2,14,16).
What are the key properties of 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3432012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).