1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea

C15H21N5O2S — CID 91644312

IUPAC1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C15H21N5O2S/c1-4-22-12-7-5-11(6-8-12)17-14(21)16-9-13-18-19-15(23)20(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,23)(H2,16,17,21)
InChIKeyPSHJUYFYGZNDPT-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.24
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea

1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 91644312) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID91644312
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCCOc1ccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)cc1
InChIInChI=1S/C15H21N5O2S/c1-4-22-12-7-5-11(6-8-12)17-14(21)16-9-13-18-19-15(23)20(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,23)(H2,16,17,21)
InChIKeyPSHJUYFYGZNDPT-UHFFFAOYSA-N
XLogP3.24
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,4-dimethylphenyl)-3-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]urea
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N-(4-ethoxyphenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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1-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(4-ethoxyphenyl)urea
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CID 118784639

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea (CID 91644312) is 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea is CCOc1ccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is PSHJUYFYGZNDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-4-22-12-7-5-11(6-8-12)17-14(21)16-9-13-18-19-15(23)20(13)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,19,23)(H2,16,17,21).
What are the key properties of 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea?
1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 335.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 91644312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).