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

C11H13N5S — CID 715993

IUPAC1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCc1cccc(NC(=S)Nn2cnnc2)c1C
InChIInChI=1S/C11H13N5S/c1-8-4-3-5-10(9(8)2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyDGLKJFBTPQRYSX-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.84
Rot. Bonds2

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

1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 715993) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID715993
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCc1cccc(NC(=S)Nn2cnnc2)c1C
InChIInChI=1S/C11H13N5S/c1-8-4-3-5-10(9(8)2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyDGLKJFBTPQRYSX-UHFFFAOYSA-N
XLogP1.84
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9632020
[(4-methylphenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243595
Thiourea, N-(2-methylphenyl)-N'-4H-1,2,4-triazol-4-yl-
CID 4995483
1-(3,5-Dimethylphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17266253
1-(4-Methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 841432
1-(3-chloro-2-methylphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 718001
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182
1-(2,5-dimethylphenyl)-3-(4H-1,2,4-triazol-4-yl)urea
CID 17268821
1-(5-Chloro-2-methylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 19687016
(1,2,4-Triazol-4-ylamino){[2-(trifluoromethyl)phenyl]amino}methane-1-thione
CID 19687020
1-phenyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 840574
ST51012544
CID 5209743

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 715993) is 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is Cc1cccc(NC(=S)Nn2cnnc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is DGLKJFBTPQRYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-8-4-3-5-10(9(8)2)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 247.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 715993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).