N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C17H16ClN3OS3 — CID 23739544

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C17H16ClN3OS3/c1-17(2,3)11-8-24-16(19-11)21-15(23)20-14(22)13-12(18)9-6-4-5-7-10(9)25-13/h4-8H,1-3H3,(H2,19,20,21,22,23)
InChIKeyUVTVQVSJSOCMAW-UHFFFAOYSA-N
MW409.99 g/mol
LogP5.44
Rot. Bonds2

About N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 23739544) has the molecular formula C17H16ClN3OS3 and a molecular weight of 409.99 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID23739544
Molecular FormulaC17H16ClN3OS3
Molecular Weight409.99 g/mol
Exact Mass409.01
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1csc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)n1
InChIInChI=1S/C17H16ClN3OS3/c1-17(2,3)11-8-24-16(19-11)21-15(23)20-14(22)13-12(18)9-6-4-5-7-10(9)25-13/h4-8H,1-3H3,(H2,19,20,21,22,23)
InChIKeyUVTVQVSJSOCMAW-UHFFFAOYSA-N
XLogP5.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.99
LogP ≤ 55.44
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-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 1358970
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17463764
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 26894026

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 23739544) is N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(C)(C)c1csc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)n1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is UVTVQVSJSOCMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS3/c1-17(2,3)11-8-24-16(19-11)21-15(23)20-14(22)13-12(18)9-6-4-5-7-10(9)25-13/h4-8H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 409.99 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23739544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).