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

C13H16F2N2S2 — CID 2373414

IUPAC1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCCC2)cc1
InChIInChI=1S/C13H16F2N2S2/c14-12(15)19-11-7-5-10(6-8-11)17-13(18)16-9-3-1-2-4-9/h5-9,12H,1-4H2,(H2,16,17,18)
InChIKeyIPJIVSWPVAKUEK-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.23
Rot. Bonds4

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

1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 2373414) has the molecular formula C13H16F2N2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID2373414
Molecular FormulaC13H16F2N2S2
Molecular Weight302.42 g/mol
Exact Mass302.07
IUPAC Name1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCCC2)cc1
InChIInChI=1S/C13H16F2N2S2/c14-12(15)19-11-7-5-10(6-8-11)17-13(18)16-9-3-1-2-4-9/h5-9,12H,1-4H2,(H2,16,17,18)
InChIKeyIPJIVSWPVAKUEK-UHFFFAOYSA-N
XLogP4.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.23
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-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667
1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077027
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cycloheptyl-3-phenylthiourea
CID 4085620
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(difluoromethylsulfanyl)benzamide
CID 55531977
1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 24574462
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 2373414) is 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)NC2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is IPJIVSWPVAKUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S2/c14-12(15)19-11-7-5-10(6-8-11)17-13(18)16-9-3-1-2-4-9/h5-9,12H,1-4H2,(H2,16,17,18).
What are the key properties of 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 302.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2373414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).