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

C16H22F2N2S2 — CID 4679632

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)Nc2ccc(SC(F)F)cc2)C1C
InChIInChI=1S/C16H22F2N2S2/c1-10-4-3-5-14(11(10)2)20-16(21)19-12-6-8-13(9-7-12)22-15(17)18/h6-11,14-15H,3-5H2,1-2H3,(H2,19,20,21)
InChIKeyNJNXEQZYMFOLLB-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.11
Rot. Bonds4

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea (PubChem CID 4679632) has the molecular formula C16H22F2N2S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea
PubChem CID4679632
Molecular FormulaC16H22F2N2S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)Nc2ccc(SC(F)F)cc2)C1C
InChIInChI=1S/C16H22F2N2S2/c1-10-4-3-5-14(11(10)2)20-16(21)19-12-6-8-13(9-7-12)22-15(17)18/h6-11,14-15H,3-5H2,1-2H3,(H2,19,20,21)
InChIKeyNJNXEQZYMFOLLB-UHFFFAOYSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.11
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

CID 2356658
CID 2356658
CID 1231901
CID 1231901
CID 2332818
CID 2332818
CID 2371608
CID 2371608
CID 2373414
CID 2373414
CID 2419431
CID 2419431
CID 2434104
CID 2434104
CID 2496806
CID 2496806
CID 2541230
CID 2541230
CID 3642889
CID 3642889
CID 2804015
CID 2804015
CID 5062393
CID 5062393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea (CID 4679632) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea is CC1CCCC(NC(=S)Nc2ccc(SC(F)F)cc2)C1C.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea?
The InChIKey is NJNXEQZYMFOLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2S2/c1-10-4-3-5-14(11(10)2)20-16(21)19-12-6-8-13(9-7-12)22-15(17)18/h6-11,14-15H,3-5H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea has a molecular weight of 344.50 g/mol, XLogP of 5.11, 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-(2,3-dimethylcyclohexyl)thiourea is sourced from PubChem (CID 4679632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).