1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C12H24N2OS — CID 2731008

IUPAC1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NCCO)CC(C)(C)C1
InChIInChI=1S/C12H24N2OS/c1-9-6-10(8-12(2,3)7-9)14-11(16)13-4-5-15/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16)
InChIKeyVLVUHHONVJIBBY-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.66
Rot. Bonds3

About 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 2731008) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID2731008
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NCCO)CC(C)(C)C1
InChIInChI=1S/C12H24N2OS/c1-9-6-10(8-12(2,3)7-9)14-11(16)13-4-5-15/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16)
InChIKeyVLVUHHONVJIBBY-UHFFFAOYSA-N
XLogP1.66
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 2731008) is 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)NCCO)CC(C)(C)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is VLVUHHONVJIBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-9-6-10(8-12(2,3)7-9)14-11(16)13-4-5-15/h9-10,15H,4-8H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 244.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 2731008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).