N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide

C18H19ClN2OS — CID 21314057

IUPACN-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
SMILESCCCCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2OS/c1-2-3-7-14-12-15(19)10-11-16(14)20-18(23)21-17(22)13-8-5-4-6-9-13/h4-6,8-12H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyRCVIOSBYVPGNIJ-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.81
Rot. Bonds5

About N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide

N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide (PubChem CID 21314057) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
PubChem CID21314057
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC NameN-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
SMILESCCCCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2OS/c1-2-3-7-14-12-15(19)10-11-16(14)20-18(23)21-17(22)13-8-5-4-6-9-13/h4-6,8-12H,2-3,7H2,1H3,(H2,20,21,22,23)
InChIKeyRCVIOSBYVPGNIJ-UHFFFAOYSA-N
XLogP4.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.81
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

N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[(2-chloro-4-propylphenyl)carbamothioyl]benzamide
CID 21314050
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
1-(2-butylphenyl)-3-(2,5-dichlorophenyl)thiourea
CID 17299089
3-chloro-N-[[2-(hydroxymethyl)phenyl]carbamothioyl]benzamide
CID 56697396
N-[3-[5-chloro-2-[2-(1H-indol-3-yl)ethylcarbamothioylamino]phenyl]propyl]benzamide
CID 178037101
argon;N-[(4-butyl-2-pyridinyl)carbamothioyl]benzamide
CID 170549225
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
CID 166065762
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide (CID 21314057) is N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide is CCCCc1cc(Cl)ccc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide?
The InChIKey is RCVIOSBYVPGNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-2-3-7-14-12-15(19)10-11-16(14)20-18(23)21-17(22)13-8-5-4-6-9-13/h4-6,8-12H,2-3,7H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide?
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide has a molecular weight of 346.88 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 21314057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).