1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea

C12H15ClN2OS — CID 2901435

IUPAC1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccccc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,17)
InChIKeyPMJMUMQTDVNRJP-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.81
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2901435) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2901435
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccccc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,17)
InChIKeyPMJMUMQTDVNRJP-UHFFFAOYSA-N
XLogP2.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.81
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-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2901435) is 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PMJMUMQTDVNRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,17).
What are the key properties of 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 270.78 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2901435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).