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

C21H20ClN3O2S2 — CID 17197083

IUPAC3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O2S2/c1-3-25(4-2)20(27)13-9-11-14(12-10-13)23-21(28)24-19(26)18-17(22)15-7-5-6-8-16(15)29-18/h5-12H,3-4H2,1-2H3,(H2,23,24,26,28)
InChIKeyHGZGVMWGVQJNHF-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.16
Rot. Bonds5

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

3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17197083) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17197083
Molecular FormulaC21H20ClN3O2S2
Molecular Weight446.00 g/mol
Exact Mass445.07
IUPAC Name3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C21H20ClN3O2S2/c1-3-25(4-2)20(27)13-9-11-14(12-10-13)23-21(28)24-19(26)18-17(22)15-7-5-6-8-16(15)29-18/h5-12H,3-4H2,1-2H3,(H2,23,24,26,28)
InChIKeyHGZGVMWGVQJNHF-UHFFFAOYSA-N
XLogP5.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.16
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

N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
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
2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
3-chloro-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17194977
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17197083) is 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HGZGVMWGVQJNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-3-25(4-2)20(27)13-9-11-14(12-10-13)23-21(28)24-19(26)18-17(22)15-7-5-6-8-16(15)29-18/h5-12H,3-4H2,1-2H3,(H2,23,24,26,28).
What are the key properties of 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 446.00 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17197083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).