1-cyclododecyl-3-(2-phenylethyl)thiourea

C21H34N2S — CID 17298455

IUPAC1-cyclododecyl-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C21H34N2S/c24-21(22-18-17-19-13-9-8-10-14-19)23-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20H,1-7,11-12,15-18H2,(H2,22,23,24)
InChIKeyLQDOHGIBQMVCTR-UHFFFAOYSA-N
MW346.58 g/mol
LogP5.37
Rot. Bonds4

About 1-cyclododecyl-3-(2-phenylethyl)thiourea

1-cyclododecyl-3-(2-phenylethyl)thiourea (PubChem CID 17298455) has the molecular formula C21H34N2S and a molecular weight of 346.58 g/mol. Its IUPAC name is 1-cyclododecyl-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-cyclododecyl-3-(2-phenylethyl)thiourea
PubChem CID17298455
Molecular FormulaC21H34N2S
Molecular Weight346.58 g/mol
Exact Mass346.24
IUPAC Name1-cyclododecyl-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C21H34N2S/c24-21(22-18-17-19-13-9-8-10-14-19)23-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20H,1-7,11-12,15-18H2,(H2,22,23,24)
InChIKeyLQDOHGIBQMVCTR-UHFFFAOYSA-N
XLogP5.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylamino)-N-(2-phenylethyl)-2-sulfanylideneacetamide
CID 2977537
1-(cyclohexylmethyl)-3-(2-phenylethyl)thiourea
CID 23821003
1-cyclohexyl-3-[2-[4-(difluoromethoxy)phenyl]ethyl]thiourea
CID 9283611
1-cyclopentyl-3-(3,3-diphenylpropyl)thiourea
CID 892266
1-cyclohexyl-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8726213
1-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylethyl)thiourea
CID 7402527
1-N-cycloheptyl-2-N-(2-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109137355
1-N'-cycloheptyl-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977110
1-benzyl-3-(cyclohexylcarbamothioyl)urea
CID 134871380
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
(3S)-1-N-cyclohexyl-3-N-(2-phenylethyl)piperidine-1,3-dicarboxamide
CID 7435336

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-cyclododecyl-3-(2-phenylethyl)thiourea (CID 17298455) is 1-cyclododecyl-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-cyclododecyl-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-cyclododecyl-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-3-(2-phenylethyl)thiourea?
The InChIKey is LQDOHGIBQMVCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2S/c24-21(22-18-17-19-13-9-8-10-14-19)23-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20H,1-7,11-12,15-18H2,(H2,22,23,24).
What are the key properties of 1-cyclododecyl-3-(2-phenylethyl)thiourea?
1-cyclododecyl-3-(2-phenylethyl)thiourea has a molecular weight of 346.58 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 17298455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).