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

C16H24N2OS — CID 2455813

IUPAC1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H24N2OS/c19-12-11-18(13-14-7-3-1-4-8-14)16(20)17-15-9-5-2-6-10-15/h1,3-4,7-8,15,19H,2,5-6,9-13H2,(H,17,20)
InChIKeyNEBIDHFDBHBTKN-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.69
Rot. Bonds5

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

1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea (PubChem CID 2455813) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea
PubChem CID2455813
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea
SMILESOCCN(Cc1ccccc1)C(=S)NC1CCCCC1
InChIInChI=1S/C16H24N2OS/c19-12-11-18(13-14-7-3-1-4-8-14)16(20)17-15-9-5-2-6-10-15/h1,3-4,7-8,15,19H,2,5-6,9-13H2,(H,17,20)
InChIKeyNEBIDHFDBHBTKN-UHFFFAOYSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea (CID 2455813) is 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea is OCCN(Cc1ccccc1)C(=S)NC1CCCCC1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea?
The InChIKey is NEBIDHFDBHBTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c19-12-11-18(13-14-7-3-1-4-8-14)16(20)17-15-9-5-2-6-10-15/h1,3-4,7-8,15,19H,2,5-6,9-13H2,(H,17,20).
What are the key properties of 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea?
1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea has a molecular weight of 292.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 2455813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).