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

C17H26N2S — CID 6585213

IUPAC1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C17H26N2S/c1-12(2)15-10-9-13(3)11-16(15)19-17(20)18-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H2,18,19,20)/t13-,15+,16+/m0/s1
InChIKeyXCAWOSGWRVANRL-NUEKZKHPSA-N
MW290.48 g/mol
LogP4.43
Rot. Bonds3

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

1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea (PubChem CID 6585213) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea
PubChem CID6585213
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=S)Nc1ccccc1
InChIInChI=1S/C17H26N2S/c1-12(2)15-10-9-13(3)11-16(15)19-17(20)18-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H2,18,19,20)/t13-,15+,16+/m0/s1
InChIKeyXCAWOSGWRVANRL-NUEKZKHPSA-N
XLogP4.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.43
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

N-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbenzamide
CID 126621339
5-methyl-N-[(1R)-1-phenylethyl]-2-propan-2-ylcyclohexan-1-amine
CID 81350586
2,6-dichloro-N-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]benzamide
CID 6932663
N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
N-(5-methyl-2-propan-2-ylcyclohexyl)-phenylphosphonamidic acid
CID 175008628
N-(5-methyl-2-propan-2-ylcyclohexyl)-2-phenylmethoxyacetamide
CID 55763891
2-amino-N-(5-methyl-2-propan-2-ylcyclohexyl)benzamide
CID 61214396
2-(methylamino)-N-(5-methyl-2-propan-2-ylcyclohexyl)benzamide
CID 63552614
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017
trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
CID 10539560
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-phenylthiourea
CID 11882248
N-(5-methyl-2-propan-2-ylcyclohexyl)benzenesulfonamide
CID 42960041

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea?
The IUPAC name of 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea (CID 6585213) is 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea is CC(C)[C@H]1CC[C@H](C)C[C@H]1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea?
The InChIKey is XCAWOSGWRVANRL-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12(2)15-10-9-13(3)11-16(15)19-17(20)18-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3,(H2,18,19,20)/t13-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea?
1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea has a molecular weight of 290.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylthiourea is sourced from PubChem (CID 6585213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).