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

C14H25N5OS — CID 122154802

IUPAC1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
SMILESCCn1c(CCNC(=O)NC2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C14H25N5OS/c1-3-19-12(17-18-14(19)21)8-9-15-13(20)16-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,18,21)(H2,15,16,20)
InChIKeyIEGBPVIMFYTOFW-UHFFFAOYSA-N
MW311.46 g/mol
LogP2.38
Rot. Bonds5

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

1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea (PubChem CID 122154802) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
PubChem CID122154802
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
SMILESCCn1c(CCNC(=O)NC2CCCCC2C)n[nH]c1=S
InChIInChI=1S/C14H25N5OS/c1-3-19-12(17-18-14(19)21)8-9-15-13(20)16-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,18,21)(H2,15,16,20)
InChIKeyIEGBPVIMFYTOFW-UHFFFAOYSA-N
XLogP2.38
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 52.38
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

N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
1-(2-methylcycloheptyl)-3-propylurea
CID 115660989
1-ethyl-3-(2-methylcyclohexyl)urea
CID 112682943
N-[3-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 56562547
N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271897
N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271889
1-(2-methoxyethyl)-3-(2-methylcyclohexyl)urea
CID 47133656
3,4-dichloro-N-[2-[4-ethyl-5-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019671
1-(2-methylcyclopentyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 86962509
1-(3-hydroxypropyl)-3-(2-methylcyclopentyl)urea
CID 111104441
N-[(1S,2R)-2-methylcyclopentyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 99804550
1-[(1S,2S)-2-methylcyclopentyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 97092212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea?
The IUPAC name of 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea (CID 122154802) is 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea.
What is the SMILES notation for 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea?
The canonical SMILES for 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea is CCn1c(CCNC(=O)NC2CCCCC2C)n[nH]c1=S.
What is the InChIKey of 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea?
The InChIKey is IEGBPVIMFYTOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-3-19-12(17-18-14(19)21)8-9-15-13(20)16-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,18,21)(H2,15,16,20).
What are the key properties of 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea?
1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea has a molecular weight of 311.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea is sourced from PubChem (CID 122154802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).