N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide

C13H13N3O2S2 — CID 107468410

IUPACN-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(N)=S)c1NC(=O)c1csc(C)n1
InChIInChI=1S/C13H13N3O2S2/c1-7-15-9(6-20-7)13(17)16-11-8(12(14)19)4-3-5-10(11)18-2/h3-6H,1-2H3,(H2,14,19)(H,16,17)
InChIKeyQTVOZHNTTGQTAP-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.35
Rot. Bonds4

About N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide

N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 107468410) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID107468410
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC NameN-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(N)=S)c1NC(=O)c1csc(C)n1
InChIInChI=1S/C13H13N3O2S2/c1-7-15-9(6-20-7)13(17)16-11-8(12(14)19)4-3-5-10(11)18-2/h3-6H,1-2H3,(H2,14,19)(H,16,17)
InChIKeyQTVOZHNTTGQTAP-UHFFFAOYSA-N
XLogP2.35
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-carbamothioyl-6-methoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 107468485
N-(2-carbamothioyl-6-methoxyphenyl)-4-ethylthiadiazole-5-carboxamide
CID 107468519
1-(2-carbamothioyl-6-methoxyphenyl)-3-phenylurea
CID 107468600
N-(2-carbamothioyl-6-methoxyphenyl)-5-ethylfuran-2-carboxamide
CID 107468459
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylbutanamide
CID 107468545
3-methoxy-2-[(4-methylbenzoyl)amino]benzamide
CID 90202874
[(2-methyl-1,3-thiazole-4-carbonyl)amino]thiourea
CID 65214512
2-[(4-chlorobenzoyl)amino]-3-methoxybenzamide
CID 90202953
N-(2-carbamothioyl-6-methoxyphenyl)-2-methylpentanamide
CID 107468418
N-(2-carbamothioyl-6-methoxyphenyl)-3-methylpentanamide
CID 107468443
1-(2-amino-3-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 107469186
N-(4-carbamothioyl-2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 107808615

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 107468410) is N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide is COc1cccc(C(N)=S)c1NC(=O)c1csc(C)n1.
What is the InChIKey of N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is QTVOZHNTTGQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-7-15-9(6-20-7)13(17)16-11-8(12(14)19)4-3-5-10(11)18-2/h3-6H,1-2H3,(H2,14,19)(H,16,17).
What are the key properties of N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-6-methoxyphenyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 107468410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).