3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide

C12H11N3O2S2 — CID 106381453

IUPAC3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
SMILESNC(=S)c1cccc(C(=O)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C12H11N3O2S2/c13-10(18)7-2-1-3-8(4-7)11(16)14-5-9-6-19-12(17)15-9/h1-4,6H,5H2,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyUSVXKDJHHKHBSW-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.00
Rot. Bonds4

About 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide

3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 106381453) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID106381453
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC Name3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
SMILESNC(=S)c1cccc(C(=O)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C12H11N3O2S2/c13-10(18)7-2-1-3-8(4-7)11(16)14-5-9-6-19-12(17)15-9/h1-4,6H,5H2,(H2,13,18)(H,14,16)(H,15,17)
InChIKeyUSVXKDJHHKHBSW-UHFFFAOYSA-N
XLogP1.00
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide
CID 106381237
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
CID 114181779
3-chloro-4-hydroxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862828
4-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103775053
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 106381505
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452
2,3-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 103775042
4-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383401
3-hydroxy-4-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862858
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide (CID 106381453) is 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide is NC(=S)c1cccc(C(=O)NCc2csc(=O)[nH]2)c1.
What is the InChIKey of 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is USVXKDJHHKHBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c13-10(18)7-2-1-3-8(4-7)11(16)14-5-9-6-19-12(17)15-9/h1-4,6H,5H2,(H2,13,18)(H,14,16)(H,15,17).
What are the key properties of 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide?
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 293.37 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 106381453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).