1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

C13H26N2OS — CID 12018504

IUPAC1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=S)NCCO
InChIInChI=1S/C13H26N2OS/c1-9(2)11-5-4-10(3)8-12(11)15-13(17)14-6-7-16/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17)/t10-,11+,12-/m1/s1
InChIKeyUUPDBKUCZCWYAV-GRYCIOLGSA-N
MW258.43 g/mol
LogP1.90
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 12018504) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID12018504
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=S)NCCO
InChIInChI=1S/C13H26N2OS/c1-9(2)11-5-4-10(3)8-12(11)15-13(17)14-6-7-16/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17)/t10-,11+,12-/m1/s1
InChIKeyUUPDBKUCZCWYAV-GRYCIOLGSA-N
XLogP1.90
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.90
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-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 12018504) is 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=S)NCCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is UUPDBKUCZCWYAV-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-9(2)11-5-4-10(3)8-12(11)15-13(17)14-6-7-16/h9-12,16H,4-8H2,1-3H3,(H2,14,15,17)/t10-,11+,12-/m1/s1.
What are the key properties of 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 258.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 12018504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).