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

C14H18F2N2S2 — CID 2371608

IUPAC1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H18F2N2S2/c15-13(16)20-12-8-6-11(7-9-12)18-14(19)17-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H2,17,18,19)
InChIKeyDTINOKKMTCVTNF-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.62
Rot. Bonds4

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

1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 2371608) has the molecular formula C14H18F2N2S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID2371608
Molecular FormulaC14H18F2N2S2
Molecular Weight316.44 g/mol
Exact Mass316.09
IUPAC Name1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H18F2N2S2/c15-13(16)20-12-8-6-11(7-9-12)18-14(19)17-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H2,17,18,19)
InChIKeyDTINOKKMTCVTNF-UHFFFAOYSA-N
XLogP4.62
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.62
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-Cyclohexyl-3-phenyl-2-thiourea
CID 766306
1-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
CID 2377835
1,3-Bis[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2732871
N-(4-fluorophenyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2731254
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(4-(Methylthio)phenyl)thiourea
CID 1471597
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-Cyclohexyl-3-(2,3,4-trifluorophenyl)thiourea
CID 2376091
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 2371608) is 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is DTINOKKMTCVTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S2/c15-13(16)20-12-8-6-11(7-9-12)18-14(19)17-10-4-2-1-3-5-10/h6-10,13H,1-5H2,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 316.44 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2371608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).