1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea

C15H14Cl2N2S — CID 3859229

IUPAC1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
SMILESCc1cc(Cl)ccc1CNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-10-7-13(17)6-5-11(10)9-18-15(20)19-14-4-2-3-12(16)8-14/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyGQTMYRCVTNCNSO-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.79
Rot. Bonds3

About 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea

1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea (PubChem CID 3859229) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
PubChem CID3859229
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
SMILESCc1cc(Cl)ccc1CNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C15H14Cl2N2S/c1-10-7-13(17)6-5-11(10)9-18-15(20)19-14-4-2-3-12(16)8-14/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeyGQTMYRCVTNCNSO-UHFFFAOYSA-N
XLogP4.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
1-[(2,4-dichlorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19649602
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
N'-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]oxamide
CID 2174354
1-(3-chlorophenyl)-3-(pyridin-1-ium-2-ylmethyl)thiourea
CID 4745732
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea (CID 3859229) is 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea is Cc1cc(Cl)ccc1CNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea?
The InChIKey is GQTMYRCVTNCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-10-7-13(17)6-5-11(10)9-18-15(20)19-14-4-2-3-12(16)8-14/h2-8H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea?
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea has a molecular weight of 325.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 3859229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).