1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea

C22H28N2S — CID 2470828

IUPAC1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
SMILESS=C(NC1CCCCC1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28N2S/c25-22(23-21-14-8-3-9-15-21)24(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,23,25)
InChIKeyIQVKSTVSUMRRRP-UHFFFAOYSA-N
MW352.55 g/mol
LogP4.94
Rot. Bonds6

About 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea

1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea (PubChem CID 2470828) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
PubChem CID2470828
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
SMILESS=C(NC1CCCCC1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H28N2S/c25-22(23-21-14-8-3-9-15-21)24(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,23,25)
InChIKeyIQVKSTVSUMRRRP-UHFFFAOYSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
CID 17065473
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
CID 7858643
N-benzyl-3-[cyclohexyl(cyclohexylcarbamoyl)amino]-N-(2-phenylethyl)propanamide
CID 42699430
1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 17065707
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea (CID 2470828) is 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea is S=C(NC1CCCCC1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea?
The InChIKey is IQVKSTVSUMRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2S/c25-22(23-21-14-8-3-9-15-21)24(18-20-12-6-2-7-13-20)17-16-19-10-4-1-5-11-19/h1-2,4-7,10-13,21H,3,8-9,14-18H2,(H,23,25).
What are the key properties of 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea?
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea has a molecular weight of 352.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 2470828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).