3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea

C17H26N2S2 — CID 17065604

IUPAC3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H26N2S2/c20-17(18-14-7-4-2-1-3-5-8-14)19(15-10-11-15)13-16-9-6-12-21-16/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H,18,20)
InChIKeyIEOBOVAYNVMCEG-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.70
Rot. Bonds4

About 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea

3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 17065604) has the molecular formula C17H26N2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID17065604
Molecular FormulaC17H26N2S2
Molecular Weight322.54 g/mol
Exact Mass322.15
IUPAC Name3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1cccs1)C1CC1
InChIInChI=1S/C17H26N2S2/c20-17(18-14-7-4-2-1-3-5-8-14)19(15-10-11-15)13-16-9-6-12-21-16/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H,18,20)
InChIKeyIEOBOVAYNVMCEG-UHFFFAOYSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 17065699
3-cyclopentyl-1-methyl-1-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 116509360
1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4659898
3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
CID 29039105
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
3-(5-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 5102192
N-cyclooctyl-2-thiophen-2-ylacetamide
CID 17256729
2-(cyclohexylamino)-2-sulfanylidene-N-(thiophen-2-ylmethyl)acetamide
CID 3274426
3-cyclopropyl-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 9284117
2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(3-methoxypropyl)acetamide
CID 46371529

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea (CID 17065604) is 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea is S=C(NC1CCCCCCC1)N(Cc1cccs1)C1CC1.
What is the InChIKey of 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is IEOBOVAYNVMCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S2/c20-17(18-14-7-4-2-1-3-5-8-14)19(15-10-11-15)13-16-9-6-12-21-16/h6,9,12,14-15H,1-5,7-8,10-11,13H2,(H,18,20).
What are the key properties of 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 322.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 17065604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).