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

C11H13N5O2S — CID 19687017

IUPAC1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nn2cnnc2)c(OC)c1
InChIInChI=1S/C11H13N5O2S/c1-17-8-3-4-9(10(5-8)18-2)14-11(19)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,19)
InChIKeyBIQGCLBUIGQQFI-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.24
Rot. Bonds4

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

1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 19687017) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID19687017
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nn2cnnc2)c(OC)c1
InChIInChI=1S/C11H13N5O2S/c1-17-8-3-4-9(10(5-8)18-2)14-11(19)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,19)
InChIKeyBIQGCLBUIGQQFI-UHFFFAOYSA-N
XLogP1.24
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2,4-dimethoxyphenyl)-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

2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 796220
1-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 17374362
1-(2-Ethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819059
1-(2-ethoxyphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 19687026
1-(2-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2103176
1-[4-(Difluoromethoxy)phenyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 2370201
1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-yl)thiourea
CID 70682306
1-(2,4-Dimethoxyphenyl)tetrazole
CID 673029
(2R)-N-(2,4-dimethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 164627833
1-[(3,4-difluorophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
CID 69420306
N-(4-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 91148633
N-(5-chloro-2-methoxyphenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 970067

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 19687017) is 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is COc1ccc(NC(=S)Nn2cnnc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is BIQGCLBUIGQQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-17-8-3-4-9(10(5-8)18-2)14-11(19)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,19).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 279.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 19687017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).