N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide

C18H19ClN2OS — CID 19187897

IUPACN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H19ClN2OS/c1-12-10-13(2)17(15(19)11-12)21-18(23)20-16(22)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22,23)
InChIKeyOWMBFEDGGXDVBL-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.40
Rot. Bonds4

About N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 19187897) has the molecular formula C18H19ClN2OS and a molecular weight of 346.88 g/mol. Its IUPAC name is N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID19187897
Molecular FormulaC18H19ClN2OS
Molecular Weight346.88 g/mol
Exact Mass346.09
IUPAC NameN-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCc1cc(C)c(NC(=S)NC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H19ClN2OS/c1-12-10-13(2)17(15(19)11-12)21-18(23)20-16(22)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22,23)
InChIKeyOWMBFEDGGXDVBL-UHFFFAOYSA-N
XLogP4.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.40
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-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189257
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 916916
3-(3-aminophenyl)-N-(2-chloro-4,6-dimethylphenyl)propanamide
CID 28713525
N-(2-chloro-4,6-dimethylphenyl)-2-(3-phenylpropylamino)acetamide
CID 109005062
3-[acetyl(3-phenylpropyl)amino]-N-(2-chloro-4,6-dimethylphenyl)propanamide
CID 113122292
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
2-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 26163745
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
N-[(4-methylphenyl)methylcarbamothioyl]-3-phenylpropanamide
CID 46762008

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide (CID 19187897) is N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide is Cc1cc(C)c(NC(=S)NC(=O)CCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is OWMBFEDGGXDVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS/c1-12-10-13(2)17(15(19)11-12)21-18(23)20-16(22)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 346.88 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 19187897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).