1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea

C13H18N2O2S — CID 3840161

IUPAC1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCC2CC2)c1
InChIInChI=1S/C13H18N2O2S/c1-16-10-5-6-12(17-2)11(7-10)15-13(18)14-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyDTVJENBPWDNCBL-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.40
Rot. Bonds5

About 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea

1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 3840161) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID3840161
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NCC2CC2)c1
InChIInChI=1S/C13H18N2O2S/c1-16-10-5-6-12(17-2)11(7-10)15-13(18)14-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyDTVJENBPWDNCBL-UHFFFAOYSA-N
XLogP2.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 3436270
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
1-(2,5-dimethoxyphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 1324283
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
O-(4-hydroxyphenyl) N-(2,5-dimethoxyphenyl)carbamothioate
CID 88825166
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-3-(1-methoxybutan-2-yl)thiourea
CID 3546601
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
4-butyl-N-(2,5-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 19206893
N-(2,5-dimethoxyphenyl)-2-(2-phenylethylamino)-2-sulfanylideneacetamide
CID 2976645

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea (CID 3840161) is 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)NCC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is DTVJENBPWDNCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-10-5-6-12(17-2)11(7-10)15-13(18)14-8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea?
1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 266.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 3840161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).