1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea

C13H17ClN2OS — CID 972567

IUPAC1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17ClN2OS/c1-17-12-7-6-9(14)8-11(12)16-13(18)15-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,15,16,18)
InChIKeyCTROEHUSTJNDRF-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.58
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea

1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea (PubChem CID 972567) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea
PubChem CID972567
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NC1CCCC1
InChIInChI=1S/C13H17ClN2OS/c1-17-12-7-6-9(14)8-11(12)16-13(18)15-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,15,16,18)
InChIKeyCTROEHUSTJNDRF-UHFFFAOYSA-N
XLogP3.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea (CID 972567) is 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea is COc1ccc(Cl)cc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea?
The InChIKey is CTROEHUSTJNDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-17-12-7-6-9(14)8-11(12)16-13(18)15-10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,15,16,18).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea?
1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea has a molecular weight of 284.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 972567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).