N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C18H13ClN2O2S2 — CID 1097001

IUPACN-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H13ClN2O2S2/c1-10(22)11-6-8-12(9-7-11)20-18(24)21-17(23)16-15(19)13-4-2-3-5-14(13)25-16/h2-9H,1H3,(H2,20,21,23,24)
InChIKeyBPFCVNUALYNLQO-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.88
Rot. Bonds3

About N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 1097001) has the molecular formula C18H13ClN2O2S2 and a molecular weight of 388.90 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID1097001
Molecular FormulaC18H13ClN2O2S2
Molecular Weight388.90 g/mol
Exact Mass388.01
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H13ClN2O2S2/c1-10(22)11-6-8-12(9-7-11)20-18(24)21-17(23)16-15(19)13-4-2-3-5-14(13)25-16/h2-9H,1H3,(H2,20,21,23,24)
InChIKeyBPFCVNUALYNLQO-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.88
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

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-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7812444
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 1097001) is N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is CC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is BPFCVNUALYNLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S2/c1-10(22)11-6-8-12(9-7-11)20-18(24)21-17(23)16-15(19)13-4-2-3-5-14(13)25-16/h2-9H,1H3,(H2,20,21,23,24).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 388.90 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1097001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).