N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide

C18H17Cl2N3OS — CID 101197857

IUPACN-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1NC1CCC1)c1ccccc1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-9-15(21-12-7-4-8-12)16(10-14(13)20)22-18(25)23-17(24)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,21H,4,7-8H2,(H2,22,23,24,25)
InChIKeyVYALDEQXCZAGNF-UHFFFAOYSA-N
MW394.33 g/mol
LogP5.08
Rot. Bonds4

About N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide

N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide (PubChem CID 101197857) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide
PubChem CID101197857
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC NameN-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1NC1CCC1)c1ccccc1
InChIInChI=1S/C18H17Cl2N3OS/c19-13-9-15(21-12-7-4-8-12)16(10-14(13)20)22-18(25)23-17(24)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,21H,4,7-8H2,(H2,22,23,24,25)
InChIKeyVYALDEQXCZAGNF-UHFFFAOYSA-N
XLogP5.08
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.33
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
4-fluoro-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2281952
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[(2-chloro-4-propylphenyl)carbamothioyl]benzamide
CID 21314050
N-(phenanthren-9-ylcarbamothioyl)benzamide
CID 1479750
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912

Frequently Asked Questions

What is the IUPAC name of N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide (CID 101197857) is N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1NC1CCC1)c1ccccc1.
What is the InChIKey of N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is VYALDEQXCZAGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c19-13-9-15(21-12-7-4-8-12)16(10-14(13)20)22-18(25)23-17(24)11-5-2-1-3-6-11/h1-3,5-6,9-10,12,21H,4,7-8H2,(H2,22,23,24,25).
What are the key properties of N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide?
N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 394.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-dichloro-2-(cyclobutylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 101197857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).