1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

C14H19ClN2OS — CID 43384857

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,19)
InChIKeyHUZGRWRWNGTUJF-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.42
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 43384857) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID43384857
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,19)
InChIKeyHUZGRWRWNGTUJF-UHFFFAOYSA-N
XLogP3.42
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 43384857) is 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(C)c(NC(=S)NCC2CCCO2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is HUZGRWRWNGTUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h6-7,11H,3-5,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 298.84 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 43384857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).