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

C13H17ClN2S — CID 799887

IUPAC1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17ClN2S/c1-9-11(14)7-4-8-12(9)16-13(17)15-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H2,15,16,17)
InChIKeyJXDKRENUYDTXIY-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.88
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea (PubChem CID 799887) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea
PubChem CID799887
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17ClN2S/c1-9-11(14)7-4-8-12(9)16-13(17)15-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H2,15,16,17)
InChIKeyJXDKRENUYDTXIY-UHFFFAOYSA-N
XLogP3.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.88
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-cyclopentylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea (CID 799887) is 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea is Cc1c(Cl)cccc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea?
The InChIKey is JXDKRENUYDTXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-9-11(14)7-4-8-12(9)16-13(17)15-10-5-2-3-6-10/h4,7-8,10H,2-3,5-6H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea?
1-(3-chloro-2-methylphenyl)-3-cyclopentylthiourea has a molecular weight of 268.81 g/mol, XLogP of 3.88, 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-cyclopentylthiourea is sourced from PubChem (CID 799887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).