1-(5-chloro-2-ethylphenyl)-3-propylthiourea

C12H17ClN2S — CID 15232725

IUPAC1-(5-chloro-2-ethylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1CC
InChIInChI=1S/C12H17ClN2S/c1-3-7-14-12(16)15-11-8-10(13)6-5-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyGYILXRYXUBEUEJ-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.60
Rot. Bonds4

About 1-(5-chloro-2-ethylphenyl)-3-propylthiourea

1-(5-chloro-2-ethylphenyl)-3-propylthiourea (PubChem CID 15232725) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(5-chloro-2-ethylphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-ethylphenyl)-3-propylthiourea
PubChem CID15232725
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name1-(5-chloro-2-ethylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(Cl)ccc1CC
InChIInChI=1S/C12H17ClN2S/c1-3-7-14-12(16)15-11-8-10(13)6-5-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16)
InChIKeyGYILXRYXUBEUEJ-UHFFFAOYSA-N
XLogP3.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.60
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-ethylphenyl)-3-propylthiourea 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-ethylphenyl)-3-propylthiourea?
The IUPAC name of 1-(5-chloro-2-ethylphenyl)-3-propylthiourea (CID 15232725) is 1-(5-chloro-2-ethylphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(5-chloro-2-ethylphenyl)-3-propylthiourea?
The canonical SMILES for 1-(5-chloro-2-ethylphenyl)-3-propylthiourea is CCCNC(=S)Nc1cc(Cl)ccc1CC.
What is the InChIKey of 1-(5-chloro-2-ethylphenyl)-3-propylthiourea?
The InChIKey is GYILXRYXUBEUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-3-7-14-12(16)15-11-8-10(13)6-5-9(11)4-2/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(5-chloro-2-ethylphenyl)-3-propylthiourea?
1-(5-chloro-2-ethylphenyl)-3-propylthiourea has a molecular weight of 256.80 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethylphenyl)-3-propylthiourea is sourced from PubChem (CID 15232725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).