1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea

C17H24N2OS — CID 11895541

IUPAC1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea
SMILESC=C[C@@H]1CC[C@H](O)[C@H](N(C)C(=S)Nc2ccccc2C)C1
InChIInChI=1S/C17H24N2OS/c1-4-13-9-10-16(20)15(11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15-,16+/m1/s1
InChIKeyPUUAMWUOMHYSEZ-BMFZPTHFSA-N
MW304.46 g/mol
LogP3.34
Rot. Bonds3

About 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea

1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea (PubChem CID 11895541) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea
PubChem CID11895541
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea
SMILESC=C[C@@H]1CC[C@H](O)[C@H](N(C)C(=S)Nc2ccccc2C)C1
InChIInChI=1S/C17H24N2OS/c1-4-13-9-10-16(20)15(11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15-,16+/m1/s1
InChIKeyPUUAMWUOMHYSEZ-BMFZPTHFSA-N
XLogP3.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethenyl-2-hydroxycyclohexyl)-1-methyl-3-(2-methylphenyl)thiourea
CID 3453195
1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
CID 99735037
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
1-cyclohexyl-1-methyl-3-(2-methylphenyl)urea
CID 5051501
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
2-[cycloheptyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 16577693
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea (CID 11895541) is 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea is C=C[C@@H]1CC[C@H](O)[C@H](N(C)C(=S)Nc2ccccc2C)C1.
What is the InChIKey of 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea?
The InChIKey is PUUAMWUOMHYSEZ-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-4-13-9-10-16(20)15(11-13)19(3)17(21)18-14-8-6-5-7-12(14)2/h4-8,13,15-16,20H,1,9-11H2,2-3H3,(H,18,21)/t13-,15-,16+/m1/s1.
What are the key properties of 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea?
1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea has a molecular weight of 304.46 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 11895541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).