3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C20H18ClN3O2S2 — CID 26158362

IUPAC3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClN3O2S2/c1-11(2)22-18(25)12-7-9-13(10-8-12)23-20(27)24-19(26)17-16(21)14-5-3-4-6-15(14)28-17/h3-11H,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyFQSJTBWWEDVRML-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.82
Rot. Bonds4

About 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 26158362) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID26158362
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC Name3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C20H18ClN3O2S2/c1-11(2)22-18(25)12-7-9-13(10-8-12)23-20(27)24-19(26)17-16(21)14-5-3-4-6-15(14)28-17/h3-11H,1-2H3,(H,22,25)(H2,23,24,26,27)
InChIKeyFQSJTBWWEDVRML-UHFFFAOYSA-N
XLogP4.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.82
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

3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 26158362) is 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is FQSJTBWWEDVRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c1-11(2)22-18(25)12-7-9-13(10-8-12)23-20(27)24-19(26)17-16(21)14-5-3-4-6-15(14)28-17/h3-11H,1-2H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 431.97 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 26158362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).