1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea

C13H17N5O2S — CID 19687038

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(CCNC(=S)Nn2cnnc2)cc1OC
InChIInChI=1S/C13H17N5O2S/c1-19-11-4-3-10(7-12(11)20-2)5-6-14-13(21)17-18-8-15-16-9-18/h3-4,7-9H,5-6H2,1-2H3,(H2,14,17,21)
InChIKeyORRSYZUFTWAJBO-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.96
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 19687038) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID19687038
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(CCNC(=S)Nn2cnnc2)cc1OC
InChIInChI=1S/C13H17N5O2S/c1-19-11-4-3-10(7-12(11)20-2)5-6-14-13(21)17-18-8-15-16-9-18/h3-4,7-9H,5-6H2,1-2H3,(H2,14,17,21)
InChIKeyORRSYZUFTWAJBO-UHFFFAOYSA-N
XLogP0.96
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)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-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 7223723
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
CID 23733180
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(1,2,4-triazol-4-yl)oxamide
CID 108519171
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea (CID 19687038) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea is COc1ccc(CCNC(=S)Nn2cnnc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is ORRSYZUFTWAJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-19-11-4-3-10(7-12(11)20-2)5-6-14-13(21)17-18-8-15-16-9-18/h3-4,7-9H,5-6H2,1-2H3,(H2,14,17,21).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 307.38 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 19687038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).