N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide

C15H13Cl2N3OS — CID 155694086

IUPACN-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide
SMILESCc1cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1NC=O
InChIInChI=1S/C15H13Cl2N3OS/c1-9-6-10(3-5-14(9)18-8-21)19-15(22)20-11-2-4-12(16)13(17)7-11/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKeyZEGPGPRVSWZBKV-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.68
Rot. Bonds4

About N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide

N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide (PubChem CID 155694086) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide.

Molecular Properties

Compound NameN-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide
PubChem CID155694086
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC NameN-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide
SMILESCc1cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1NC=O
InChIInChI=1S/C15H13Cl2N3OS/c1-9-6-10(3-5-14(9)18-8-21)19-15(22)20-11-2-4-12(16)13(17)7-11/h2-8H,1H3,(H,18,21)(H2,19,20,22)
InChIKeyZEGPGPRVSWZBKV-UHFFFAOYSA-N
XLogP4.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2,4-dimethylanilino)prop-2-enamide
CID 108821755
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
CID 27000952
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide?
The IUPAC name of N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide (CID 155694086) is N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide.
What is the SMILES notation for N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide?
The canonical SMILES for N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide is Cc1cc(NC(=S)Nc2ccc(Cl)c(Cl)c2)ccc1NC=O.
What is the InChIKey of N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide?
The InChIKey is ZEGPGPRVSWZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c1-9-6-10(3-5-14(9)18-8-21)19-15(22)20-11-2-4-12(16)13(17)7-11/h2-8H,1H3,(H,18,21)(H2,19,20,22).
What are the key properties of N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide?
N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide has a molecular weight of 354.26 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dichlorophenyl)carbamothioylamino]-2-methylphenyl]formamide is sourced from PubChem (CID 155694086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).