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

C16H22N2OS — CID 99735037

IUPAC1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
SMILESC=C[C@@H]1CC[C@@H](O)[C@@H](N(C)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C16H22N2OS/c1-3-12-9-10-15(19)14(11-12)18(2)16(20)17-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3,(H,17,20)/t12-,14+,15-/m1/s1
InChIKeyDJHLMCRMGSKBHE-VHDGCEQUSA-N
MW290.43 g/mol
LogP3.03
Rot. Bonds3

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

1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea (PubChem CID 99735037) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
PubChem CID99735037
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
SMILESC=C[C@@H]1CC[C@@H](O)[C@@H](N(C)C(=S)Nc2ccccc2)C1
InChIInChI=1S/C16H22N2OS/c1-3-12-9-10-15(19)14(11-12)18(2)16(20)17-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3,(H,17,20)/t12-,14+,15-/m1/s1
InChIKeyDJHLMCRMGSKBHE-VHDGCEQUSA-N
XLogP3.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.03
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-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005
3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea
CID 100641512
1-methyl-1-(oxan-4-ylmethyl)-3-phenylthiourea
CID 115878721
(1R,2R,4S)-2-(benzylamino)-4-ethenylcyclohexan-1-ol
CID 7155137
cis-(1R,2S)-2-(N-methylanilino)cyclobutan-1-ol
CID 131014562
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 116508176
1-methyl-1-phenyl-3-prop-2-enylthiourea
CID 13360327
1-cyclopropyl-3-phenyl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507885
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
(Z)-3-hydroxy-N-phenylbut-2-enethioamide
CID 137168826

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea?
The IUPAC name of 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea (CID 99735037) is 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea is C=C[C@@H]1CC[C@@H](O)[C@@H](N(C)C(=S)Nc2ccccc2)C1.
What is the InChIKey of 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea?
The InChIKey is DJHLMCRMGSKBHE-VHDGCEQUSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-3-12-9-10-15(19)14(11-12)18(2)16(20)17-13-7-5-4-6-8-13/h3-8,12,14-15,19H,1,9-11H2,2H3,(H,17,20)/t12-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea?
1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea has a molecular weight of 290.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea is sourced from PubChem (CID 99735037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).