N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide

C17H18ClN3OS — CID 2796884

IUPACN-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H18ClN3OS/c1-10-4-6-14(19-12(3)22)9-16(10)21-17(23)20-15-7-5-13(18)8-11(15)2/h4-9H,1-3H3,(H,19,22)(H2,20,21,23)
InChIKeyWDOKGIDBXNNDAD-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.72
Rot. Bonds3

About N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide

N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide (PubChem CID 2796884) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
PubChem CID2796884
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC NameN-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2C)c1
InChIInChI=1S/C17H18ClN3OS/c1-10-4-6-14(19-12(3)22)9-16(10)21-17(23)20-15-7-5-13(18)8-11(15)2/h4-9H,1-3H3,(H,19,22)(H2,20,21,23)
InChIKeyWDOKGIDBXNNDAD-UHFFFAOYSA-N
XLogP4.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
N-(5-acetamido-2-methylphenyl)-2,4-dichlorobenzamide
CID 3286740
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
CID 17284178
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
N-[3-[(4-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 3608346
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
N-(5-acetamido-2-methylphenyl)-2-chloropropanamide
CID 43696197
1-N-(4-chloro-2-methylphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982681
1-(2-chloro-5-fluorophenyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 46924142
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
N-[3-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylphenyl]acetamide
CID 47062928

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The IUPAC name of N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide (CID 2796884) is N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The canonical SMILES for N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide is CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(Cl)cc2C)c1.
What is the InChIKey of N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide?
The InChIKey is WDOKGIDBXNNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-10-4-6-14(19-12(3)22)9-16(10)21-17(23)20-15-7-5-13(18)8-11(15)2/h4-9H,1-3H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide?
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide has a molecular weight of 347.87 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide is sourced from PubChem (CID 2796884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).