3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea

C14H19FN2OS — CID 100641512

IUPAC3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(F)cc1)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C14H19FN2OS/c1-17(12-4-2-3-5-13(12)18)14(19)16-11-8-6-10(15)7-9-11/h6-9,12-13,18H,2-5H2,1H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyFLLZTTDLKDXVQN-CHWSQXEVSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds2

About 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea

3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea (PubChem CID 100641512) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea
PubChem CID100641512
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(F)cc1)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C14H19FN2OS/c1-17(12-4-2-3-5-13(12)18)14(19)16-11-8-6-10(15)7-9-11/h6-9,12-13,18H,2-5H2,1H3,(H,16,19)/t12-,13-/m1/s1
InChIKeyFLLZTTDLKDXVQN-CHWSQXEVSA-N
XLogP2.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[(1R,2S)-2-hydroxycyclohexyl]-1-methylurea
CID 95706051
1-cyclopentyl-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3369865
4-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]benzoic acid
CID 102633588
1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
(2S)-2-(4-fluorophenoxy)-N-[(1S,2R)-2-hydroxycyclohexyl]-N-methylpropanamide
CID 98771935
(2R)-2-(4-fluorophenoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-methylpropanamide
CID 124536446
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
5-fluoro-N-(2-hydroxycyclohexyl)-N,2-dimethylbenzamide
CID 102635118
1-[(1S,2R,5R)-5-ethenyl-2-hydroxycyclohexyl]-1-methyl-3-phenylthiourea
CID 99735037
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
2-[cyclopropyl(methyl)amino]-N-(4-fluorophenyl)acetamide
CID 47166447
3-(4-fluorophenyl)-1-methyl-1-(piperidin-2-ylmethyl)urea
CID 106629819

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea (CID 100641512) is 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea is CN(C(=S)Nc1ccc(F)cc1)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea?
The InChIKey is FLLZTTDLKDXVQN-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-17(12-4-2-3-5-13(12)18)14(19)16-11-8-6-10(15)7-9-11/h6-9,12-13,18H,2-5H2,1H3,(H,16,19)/t12-,13-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea?
3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea has a molecular weight of 282.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea is sourced from PubChem (CID 100641512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).