1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea

C12H17ClN2S — CID 3033829

IUPAC1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCC(C)C
InChIInChI=1S/C12H17ClN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyCVLONJGXRCEARL-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.59
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea

1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea (PubChem CID 3033829) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea
PubChem CID3033829
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCC(C)C
InChIInChI=1S/C12H17ClN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16)
InChIKeyCVLONJGXRCEARL-UHFFFAOYSA-N
XLogP3.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 855076
N-(5-Chloro-2-methylphenyl)hydrazinecarbothioamide
CID 2730995
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(3-chlorophenyl)-N'-(2,6-diisopropylphenyl)thiourea
CID 2731342
N-(5-chloro-2-methylphenyl)-1-methylhydrazine-1-carbothioamide
CID 2738048
N-(3-chlorophenyl)-N'-cyclohexylthiourea
CID 826728
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
N-(3-Chloro-2-methylphenyl)thiourea
CID 2757700
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
1-(4-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799832
1-(3-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799887
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea (CID 3033829) is 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea is Cc1ccc(Cl)cc1NC(=S)NCC(C)C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is CVLONJGXRCEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8(2)7-14-12(16)15-11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea?
1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 256.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 3033829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).