3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide

C20H21N3OS2 — CID 1048136

IUPAC3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1
InChIInChI=1S/C20H21N3OS2/c1-12(2)10-18(24)23-20(25)21-15-7-5-14(6-8-15)19-22-16-9-4-13(3)11-17(16)26-19/h4-9,11-12H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyBBTYETWIHXRKSI-UHFFFAOYSA-N
MW383.54 g/mol
LogP5.13
Rot. Bonds4

About 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide (PubChem CID 1048136) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide
PubChem CID1048136
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide
SMILESCc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1
InChIInChI=1S/C20H21N3OS2/c1-12(2)10-18(24)23-20(25)21-15-7-5-14(6-8-15)19-22-16-9-4-13(3)11-17(16)26-19/h4-9,11-12H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyBBTYETWIHXRKSI-UHFFFAOYSA-N
XLogP5.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.13
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

2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
Benzamide, 4-amino-N-(benzothiazol-2-yl)-
CID 37560
N-2-Benzothiazolylbenzeneacetamide
CID 591403
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
2-((3-(4-fluorophenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide
CID 2155389
N-(6-methylbenzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 739615
Iwp-2
CID 2155128
N-(1,3-Benzothiazol-2-yl)-3,3-diphenylpropanamide
CID 591698
N-(6-Aminobenzo[d]thiazol-2-yl)cyclohexanecarboxamide
CID 834590
Cyclohexanecarboxylic acid (2-acetylamino-4-methyl-benzothiazol-6-yl)-amide
CID 1160464
N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 10422457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide (CID 1048136) is 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)CC(C)C)cc3)sc2c1.
What is the InChIKey of 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is BBTYETWIHXRKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-12(2)10-18(24)23-20(25)21-15-7-5-14(6-8-15)19-22-16-9-4-13(3)11-17(16)26-19/h4-9,11-12H,10H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 383.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 1048136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).