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

C11H13ClN2S — CID 800532

IUPAC1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CC1
InChIInChI=1S/C11H13ClN2S/c1-7-9(12)3-2-4-10(7)14-11(15)13-8-5-6-8/h2-4,8H,5-6H2,1H3,(H2,13,14,15)
InChIKeySBZILUMBMDHRGA-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.10
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea (PubChem CID 800532) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea
PubChem CID800532
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC Name1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CC1
InChIInChI=1S/C11H13ClN2S/c1-7-9(12)3-2-4-10(7)14-11(15)13-8-5-6-8/h2-4,8H,5-6H2,1H3,(H2,13,14,15)
InChIKeySBZILUMBMDHRGA-UHFFFAOYSA-N
XLogP3.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea (CID 800532) is 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea is Cc1c(Cl)cccc1NC(=S)NC1CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea?
The InChIKey is SBZILUMBMDHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-7-9(12)3-2-4-10(7)14-11(15)13-8-5-6-8/h2-4,8H,5-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea?
1-(3-chloro-2-methylphenyl)-3-cyclopropylthiourea has a molecular weight of 240.76 g/mol, XLogP of 3.10, 2 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-cyclopropylthiourea is sourced from PubChem (CID 800532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).