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

C14H18F2N2OS2 — CID 2377835

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
SMILESOC1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H18F2N2OS2/c15-13(16)21-12-7-3-10(4-8-12)18-14(20)17-9-1-5-11(19)6-2-9/h3-4,7-9,11,13,19H,1-2,5-6H2,(H2,17,18,20)
InChIKeyRVYNSAZOLHANAH-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.59
Rot. Bonds4

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea (PubChem CID 2377835) has the molecular formula C14H18F2N2OS2 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
PubChem CID2377835
Molecular FormulaC14H18F2N2OS2
Molecular Weight332.44 g/mol
Exact Mass332.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
SMILESOC1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H18F2N2OS2/c15-13(16)21-12-7-3-10(4-8-12)18-14(20)17-9-1-5-11(19)6-2-9/h3-4,7-9,11,13,19H,1-2,5-6H2,(H2,17,18,20)
InChIKeyRVYNSAZOLHANAH-UHFFFAOYSA-N
XLogP3.59
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 3913511
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2406176
4-[4-(1,1-Difluoroethylsulfanyl)anilino]cyclohexan-1-ol
CID 58118135
trans-4-(4-Trifluoromethylsulfanyl-phenylamino)-cyclohexanol
CID 66852287
1-(2-Hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]thiourea
CID 89320302
N-[4-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxycyclohexyl]-4-(trifluoromethylsulfanyl)aniline
CID 143820626
1-(4-Hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
CID 157169520
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 2406175
(3S)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 7765382
(3R)-N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 7765383
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 7941529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea (CID 2377835) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea is OC1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea?
The InChIKey is RVYNSAZOLHANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2OS2/c15-13(16)21-12-7-3-10(4-8-12)18-14(20)17-9-1-5-11(19)6-2-9/h3-4,7-9,11,13,19H,1-2,5-6H2,(H2,17,18,20).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea has a molecular weight of 332.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea is sourced from PubChem (CID 2377835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).