1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea

C15H20F2N2S2 — CID 3540023

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2N2S2/c1-10-4-2-3-5-13(10)19-15(20)18-11-6-8-12(9-7-11)21-14(16)17/h6-10,13-14H,2-5H2,1H3,(H2,18,19,20)
InChIKeyORCDWZCHRCYHIM-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.87
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea (PubChem CID 3540023) has the molecular formula C15H20F2N2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea
PubChem CID3540023
Molecular FormulaC15H20F2N2S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2N2S2/c1-10-4-2-3-5-13(10)19-15(20)18-11-6-8-12(9-7-11)21-14(16)17/h6-10,13-14H,2-5H2,1H3,(H2,18,19,20)
InChIKeyORCDWZCHRCYHIM-UHFFFAOYSA-N
XLogP4.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea (CID 3540023) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea is CC1CCCCC1NC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea?
The InChIKey is ORCDWZCHRCYHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S2/c1-10-4-2-3-5-13(10)19-15(20)18-11-6-8-12(9-7-11)21-14(16)17/h6-10,13-14H,2-5H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea has a molecular weight of 330.47 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylcyclohexyl)thiourea is sourced from PubChem (CID 3540023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).