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

C11H13N5S — CID 4024939

IUPAC1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C11H13N5S/c1-2-9-3-5-10(6-4-9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17)
InChIKeyUKMQCOKBPIBVDN-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.78
Rot. Bonds3

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

1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 4024939) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID4024939
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCc1ccc(NC(=S)Nn2cnnc2)cc1
InChIInChI=1S/C11H13N5S/c1-2-9-3-5-10(6-4-9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17)
InChIKeyUKMQCOKBPIBVDN-UHFFFAOYSA-N
XLogP1.78
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.78
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-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine
CID 892578
N'-[5-(3,4-dimethylanilino)-1H-1,2,4-triazol-3-yl]-N,N-dimethylmethanimidamide
CID 9632020
(4-Amino-benzyl)-(2H-[1,2,4]triazol-3-yl)-amine
CID 851534
1-(1,2,4-Triazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4243593
[(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-(4-(1H-1,2,4-Triazol-1-yl)phenyl)ethanamine
CID 4962205
1-(3-chloro-2-methylphenyl)-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 718001
N-{4-[(4-methylbenzyl)amino]benzyl}-1H-1,2,4-triazol-5-amine
CID 851516
3-amino-N-phenyl-1,2,4-triazole-1-carbothioamide
CID 3616182

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 4024939) is 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is CCc1ccc(NC(=S)Nn2cnnc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is UKMQCOKBPIBVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-2-9-3-5-10(6-4-9)14-11(17)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,17).
What are the key properties of 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 247.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 4024939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).