1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

C15H20F2N2S2 — CID 2373962

IUPAC1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2CCCCC2)cc1
InChIInChI=1S/C15H20F2N2S2/c16-14(17)21-13-8-6-12(7-9-13)19-15(20)18-10-11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2,(H2,18,19,20)
InChIKeyIVKRBBFDPMCWTE-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.87
Rot. Bonds5

About 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea

1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 2373962) has the molecular formula C15H20F2N2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID2373962
Molecular FormulaC15H20F2N2S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC Name1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NCC2CCCCC2)cc1
InChIInChI=1S/C15H20F2N2S2/c16-14(17)21-13-8-6-12(7-9-13)19-15(20)18-10-11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2,(H2,18,19,20)
InChIKeyIVKRBBFDPMCWTE-UHFFFAOYSA-N
XLogP4.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.87
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

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 971810
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
1-[4-(Difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 3642889

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 2373962) is 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)NCC2CCCCC2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is IVKRBBFDPMCWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S2/c16-14(17)21-13-8-6-12(7-9-13)19-15(20)18-10-11-4-2-1-3-5-11/h6-9,11,14H,1-5,10H2,(H2,18,19,20).
What are the key properties of 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 330.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2373962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).