1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea

C16H24N2S — CID 115594241

IUPAC1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
SMILESCCC1CCC(CNC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-2-13-8-10-14(11-9-13)12-17-16(19)18-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H2,17,18,19)
InChIKeyBATLJMAKFVZHQU-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.19
Rot. Bonds4

About 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea

1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea (PubChem CID 115594241) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
PubChem CID115594241
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
SMILESCCC1CCC(CNC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C16H24N2S/c1-2-13-8-10-14(11-9-13)12-17-16(19)18-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H2,17,18,19)
InChIKeyBATLJMAKFVZHQU-UHFFFAOYSA-N
XLogP4.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.19
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

1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
CID 115594237
1-[[(3S)-1-methylpiperidin-3-yl]methyl]-3-(4-phenoxyphenyl)thiourea
CID 41256361
N-[(4-ethylcyclohexyl)methyl]-2-phenylethanamine
CID 55192739
N-[(4-ethylcyclohexyl)methyl]-2-oxo-2-phenylacetamide
CID 142230565
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
2-[(4-ethylcyclohexyl)amino]-N-phenylacetamide
CID 60958245
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(2-ethoxy-2-methylpropyl)-3-phenylthiourea
CID 114941586

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea (CID 115594241) is 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea is CCC1CCC(CNC(=S)Nc2ccccc2)CC1.
What is the InChIKey of 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea?
The InChIKey is BATLJMAKFVZHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-13-8-10-14(11-9-13)12-17-16(19)18-15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea?
1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea has a molecular weight of 276.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 115594241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).