1-(3-chloro-2-methylphenyl)-3-propylthiourea

C11H15ClN2S — CID 2171168

IUPAC1-(3-chloro-2-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C11H15ClN2S/c1-3-7-13-11(15)14-10-6-4-5-9(12)8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,15)
InChIKeyGNQLYHGCUJSUAU-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.34
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-propylthiourea

1-(3-chloro-2-methylphenyl)-3-propylthiourea (PubChem CID 2171168) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-propylthiourea
PubChem CID2171168
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cccc(Cl)c1C
InChIInChI=1S/C11H15ClN2S/c1-3-7-13-11(15)14-10-6-4-5-9(12)8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,15)
InChIKeyGNQLYHGCUJSUAU-UHFFFAOYSA-N
XLogP3.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.34
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

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CID 27375
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4-(3-Chloro-ortho-tolyl)-3-thiosemicarbazide
CID 855076
N-(5-Chloro-2-methylphenyl)hydrazinecarbothioamide
CID 2730995
1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
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CID 13702393
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-propylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-propylthiourea (CID 2171168) is 1-(3-chloro-2-methylphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-propylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-propylthiourea is CCCNC(=S)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-propylthiourea?
The InChIKey is GNQLYHGCUJSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-3-7-13-11(15)14-10-6-4-5-9(12)8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-propylthiourea?
1-(3-chloro-2-methylphenyl)-3-propylthiourea has a molecular weight of 242.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-propylthiourea is sourced from PubChem (CID 2171168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).