1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea

C15H20F2N2OS — CID 7109259

IUPAC1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1
InChIInChI=1S/C15H20F2N2OS/c1-19(12-5-3-2-4-6-12)15(21)18-11-7-9-13(10-8-11)20-14(16)17/h7-10,12,14H,2-6H2,1H3,(H,18,21)
InChIKeyWLDGRMKVGZIREZ-UHFFFAOYSA-N
MW314.40 g/mol
LogP4.25
Rot. Bonds4

About 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea

1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea (PubChem CID 7109259) has the molecular formula C15H20F2N2OS and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
PubChem CID7109259
Molecular FormulaC15H20F2N2OS
Molecular Weight314.40 g/mol
Exact Mass314.13
IUPAC Name1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1
InChIInChI=1S/C15H20F2N2OS/c1-19(12-5-3-2-4-6-12)15(21)18-11-7-9-13(10-8-11)20-14(16)17/h7-10,12,14H,2-6H2,1H3,(H,18,21)
InChIKeyWLDGRMKVGZIREZ-UHFFFAOYSA-N
XLogP4.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(4-methoxyphenyl)-1-methylthiourea
CID 7939510
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
CID 55332093
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-methyl-1-(1-methylpiperidin-1-ium-4-yl)-3-phenylthiourea
CID 7386005
3-amino-N-[4-(difluoromethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119676533
3-(4-fluorophenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]-1-methylthiourea
CID 100641512
N-cyclohexyl-4-(difluoromethoxy)-N-ethylbenzamide
CID 78805547
4-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]oxybenzamide
CID 51142647
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
3-[4-(difluoromethoxy)phenyl]-1-methyl-1-[2-[(2S)-oxan-2-yl]ethyl]urea
CID 125165120

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea (CID 7109259) is 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea is CN(C(=S)Nc1ccc(OC(F)F)cc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
The InChIKey is WLDGRMKVGZIREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2OS/c1-19(12-5-3-2-4-6-12)15(21)18-11-7-9-13(10-8-11)20-14(16)17/h7-10,12,14H,2-6H2,1H3,(H,18,21).
What are the key properties of 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea?
1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea has a molecular weight of 314.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea is sourced from PubChem (CID 7109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).