4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide

C19H20ClN3O2S — CID 17197077

IUPAC4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)14-7-11-16(12-8-14)21-19(26)22-17(24)13-5-9-15(20)10-6-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyDCBXQDKLUDABCF-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.95
Rot. Bonds5

About 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide

4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide (PubChem CID 17197077) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
PubChem CID17197077
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)14-7-11-16(12-8-14)21-19(26)22-17(24)13-5-9-15(20)10-6-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyDCBXQDKLUDABCF-UHFFFAOYSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17197075
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
4-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 1011353
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide (CID 17197077) is 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The InChIKey is DCBXQDKLUDABCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-3-23(4-2)18(25)14-7-11-16(12-8-14)21-19(26)22-17(24)13-5-9-15(20)10-6-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26).
What are the key properties of 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide has a molecular weight of 389.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide is sourced from PubChem (CID 17197077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).