1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

C16H21N5OS — CID 91644229

IUPAC1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCc1n[nH]c(=S)n1CCNC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C16H21N5OS/c1-11-19-20-16(23)21(11)10-9-17-15(22)18-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,20,23)(H2,17,18,22)
InChIKeyJMXFULDMMMVLED-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.95
Rot. Bonds4

About 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (PubChem CID 91644229) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
PubChem CID91644229
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
SMILESCc1n[nH]c(=S)n1CCNC(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C16H21N5OS/c1-11-19-20-16(23)21(11)10-9-17-15(22)18-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,20,23)(H2,17,18,22)
InChIKeyJMXFULDMMMVLED-UHFFFAOYSA-N
XLogP2.95
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43834022
2-methoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
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1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(2-methylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea (CID 91644229) is 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is Cc1n[nH]c(=S)n1CCNC(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
The InChIKey is JMXFULDMMMVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-19-20-16(23)21(11)10-9-17-15(22)18-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,20,23)(H2,17,18,22).
What are the key properties of 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea?
1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea has a molecular weight of 331.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 91644229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).