1-benzyl-3-(4-chloro-2-methylphenyl)thiourea

C15H15ClN2S — CID 800263

IUPAC1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-11-9-13(16)7-8-14(11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyYDOVRSCDXFZOSJ-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.14
Rot. Bonds3

About 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea

1-benzyl-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 800263) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID800263
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-11-9-13(16)7-8-14(11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyYDOVRSCDXFZOSJ-UHFFFAOYSA-N
XLogP4.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.14
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

Di-p-chlorophenylthiourea
CID 2798589
N-benzyl-4-chloroaniline
CID 76281
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(3-chlorophenyl)-N'-(2,6-diisopropylphenyl)thiourea
CID 2731342
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
1-(4-Chlorophenyl)-3-(4-methylbenzyl)urea
CID 2337855
N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea (CID 800263) is 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is YDOVRSCDXFZOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-11-9-13(16)7-8-14(11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
1-benzyl-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 290.82 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 800263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).