4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

C17H18ClN3OS — CID 100589417

IUPAC4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3OS/c1-21(2)16(22)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyWVRKMSYCAAPITH-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.53
Rot. Bonds4

About 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 100589417) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID100589417
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClN3OS/c1-21(2)16(22)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,11H2,1-2H3,(H2,19,20,23)
InChIKeyWVRKMSYCAAPITH-UHFFFAOYSA-N
XLogP3.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100668764
3-amino-4-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 82991282
4-amino-3-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 63361074
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
N,N-dimethyl-4-(methylaminomethyl)benzamide
CID 155590632
N,N'-bis[4-(dimethylcarbamoyl)phenyl]propanediamide
CID 17368155

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (CID 100589417) is 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is WVRKMSYCAAPITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-21(2)16(22)13-5-9-15(10-6-13)20-17(23)19-11-12-3-7-14(18)8-4-12/h3-10H,11H2,1-2H3,(H2,19,20,23).
What are the key properties of 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 347.87 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 100589417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).