N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

C13H13N3OS2 — CID 65198716

IUPACN-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2cccc(C(N)=S)c2)cs1
InChIInChI=1S/C13H13N3OS2/c1-8-16-11(7-19-8)13(17)15-6-9-3-2-4-10(5-9)12(14)18/h2-5,7H,6H2,1H3,(H2,14,18)(H,15,17)
InChIKeyBEXQYJVQFGXANI-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.02
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 65198716) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID65198716
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2cccc(C(N)=S)c2)cs1
InChIInChI=1S/C13H13N3OS2/c1-8-16-11(7-19-8)13(17)15-6-9-3-2-4-10(5-9)12(14)18/h2-5,7H,6H2,1H3,(H2,14,18)(H,15,17)
InChIKeyBEXQYJVQFGXANI-UHFFFAOYSA-N
XLogP2.02
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.02
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-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
N-[(3-carbamothioylphenyl)methyl]-1-methylimidazole-4-carboxamide
CID 107972207
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
3-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106035352
2-(aminomethyl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119734832
N-[(3-carbamoylphenyl)methyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 32637038
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide (CID 65198716) is N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCc2cccc(C(N)=S)c2)cs1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is BEXQYJVQFGXANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-8-16-11(7-19-8)13(17)15-6-9-3-2-4-10(5-9)12(14)18/h2-5,7H,6H2,1H3,(H2,14,18)(H,15,17).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 291.40 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 65198716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).