1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea

C15H21N5O2S — CID 102559311

IUPAC1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCCn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C15H21N5O2S/c1-10(22-3)12-5-4-6-13(9-12)17-14(21)16-7-8-20-11(2)18-19-15(20)23/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H2,16,17,21)
InChIKeyCLZQQDBUXXUUIU-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.78
Rot. Bonds6

About 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea

1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 102559311) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
PubChem CID102559311
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea
SMILESCOC(C)c1cccc(NC(=O)NCCn2c(C)n[nH]c2=S)c1
InChIInChI=1S/C15H21N5O2S/c1-10(22-3)12-5-4-6-13(9-12)17-14(21)16-7-8-20-11(2)18-19-15(20)23/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H2,16,17,21)
InChIKeyCLZQQDBUXXUUIU-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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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CID 102559364
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2-(2-methoxyethylamino)-N-[3-(1-methoxyethyl)phenyl]acetamide;hydrochloride
CID 119768563
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 71914833
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[3-(methoxymethyl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea (CID 102559311) is 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea is COC(C)c1cccc(NC(=O)NCCn2c(C)n[nH]c2=S)c1.
What is the InChIKey of 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is CLZQQDBUXXUUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10(22-3)12-5-4-6-13(9-12)17-14(21)16-7-8-20-11(2)18-19-15(20)23/h4-6,9-10H,7-8H2,1-3H3,(H,19,23)(H2,16,17,21).
What are the key properties of 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea?
1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 335.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methoxyethyl)phenyl]-3-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 102559311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).