1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea

C13H18N2OS — CID 41098017

IUPAC1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
SMILESO[C@H]1CCCC[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2OS/c16-12-9-5-4-8-11(12)15-13(17)14-10-6-2-1-3-7-10/h1-3,6-7,11-12,16H,4-5,8-9H2,(H2,14,15,17)/t11-,12+/m1/s1
InChIKeyLRJPRRZKTBEQCA-NEPJUHHUSA-N
MW250.37 g/mol
LogP2.28
Rot. Bonds2

About 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea

1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea (PubChem CID 41098017) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
PubChem CID41098017
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
SMILESO[C@H]1CCCC[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C13H18N2OS/c16-12-9-5-4-8-11(12)15-13(17)14-10-6-2-1-3-7-10/h1-3,6-7,11-12,16H,4-5,8-9H2,(H2,14,15,17)/t11-,12+/m1/s1
InChIKeyLRJPRRZKTBEQCA-NEPJUHHUSA-N
XLogP2.28
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
CID 10539560
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-benzyl-3-[(1R,2S)-2-hydroxycyclohexyl]thiourea
CID 40622518
1-benzyl-3-[(1R,2R)-2-hydroxycyclohexyl]thiourea
CID 40622519
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
1-phenyl-3-(thian-4-yl)thiourea
CID 115599642
1-(4-anilinophenyl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11919127
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
CID 51562701
1-phenyl-3-(thian-3-yl)thiourea
CID 115675091
1-[(1R,2R)-2-(benzylamino)cyclohexyl]-3-(4-nitrosophenyl)thiourea
CID 89139045
1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea
CID 6585213
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea (CID 41098017) is 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea is O[C@H]1CCCC[C@H]1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea?
The InChIKey is LRJPRRZKTBEQCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-12-9-5-4-8-11(12)15-13(17)14-10-6-2-1-3-7-10/h1-3,6-7,11-12,16H,4-5,8-9H2,(H2,14,15,17)/t11-,12+/m1/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea?
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea has a molecular weight of 250.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea is sourced from PubChem (CID 41098017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).