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

C11H13N5OS — CID 19687026

IUPAC1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCOc1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C11H13N5OS/c1-2-17-10-6-4-3-5-9(10)14-11(18)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,18)
InChIKeyBDCQQYBDUDNOKI-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.62
Rot. Bonds4

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

1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 19687026) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID19687026
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESCCOc1ccccc1NC(=S)Nn1cnnc1
InChIInChI=1S/C11H13N5OS/c1-2-17-10-6-4-3-5-9(10)14-11(18)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,18)
InChIKeyBDCQQYBDUDNOKI-UHFFFAOYSA-N
XLogP1.62
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 971791
1-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 17374362
[(2,4-Dimethoxyphenyl)amino](1,2,4-triazol-4-ylamino)methane-1-thione
CID 19687017
1-(2-Ethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819059
2-Ethoxy-N-[(1E)-3,4,4-trichloro-2-nitro-1-(1H-1,2,4-triazol-1-YL)buta-1,3-dien-1-YL]aniline
CID 5775976
2-Ethoxy-5-(4H-1,2,4-triazol-4-yl)aniline
CID 28643059
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-ethoxyphenyl)-1H-tetrazole
CID 23117961
2-[2-(1h-1,2,4-Triazol-1-yl)ethoxy]aniline
CID 43365673
1-(2-Methoxyphenyl)-1,2,4-triazole
CID 53415459

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 19687026) is 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is CCOc1ccccc1NC(=S)Nn1cnnc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is BDCQQYBDUDNOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-2-17-10-6-4-3-5-9(10)14-11(18)15-16-7-12-13-8-16/h3-8H,2H2,1H3,(H2,14,15,18).
What are the key properties of 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 263.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 19687026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).