N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C21H20ClN3O2S2 — CID 17149452

IUPACN-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H20ClN3O2S2/c1-2-3-12-23-19(26)13-8-4-6-10-15(13)24-21(28)25-20(27)18-17(22)14-9-5-7-11-16(14)29-18/h4-11H,2-3,12H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyYTOZXNOFHJFLRK-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.21
Rot. Bonds6

About N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 17149452) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID17149452
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC NameN-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H20ClN3O2S2/c1-2-3-12-23-19(26)13-8-4-6-10-15(13)24-21(28)25-20(27)18-17(22)14-9-5-7-11-16(14)29-18/h4-11H,2-3,12H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyYTOZXNOFHJFLRK-UHFFFAOYSA-N
XLogP5.21
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17150441
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820

Frequently Asked Questions

What is the IUPAC name of N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 17149452) is N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is YTOZXNOFHJFLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-2-3-12-23-19(26)13-8-4-6-10-15(13)24-21(28)25-20(27)18-17(22)14-9-5-7-11-16(14)29-18/h4-11H,2-3,12H2,1H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 446.00 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).