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

C22H24F4N4S4 — CID 3642889

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCC(NC(=S)Nc3ccc(SC(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F4N4S4/c23-19(24)33-17-9-5-15(6-10-17)29-21(31)27-13-1-2-14(4-3-13)28-22(32)30-16-7-11-18(12-8-16)34-20(25)26/h5-14,19-20H,1-4H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyQWLGLQMFBHSKEH-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.90
Rot. Bonds8

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea (PubChem CID 3642889) has the molecular formula C22H24F4N4S4 and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
PubChem CID3642889
Molecular FormulaC22H24F4N4S4
Molecular Weight548.72 g/mol
Exact Mass548.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC2CCC(NC(=S)Nc3ccc(SC(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F4N4S4/c23-19(24)33-17-9-5-15(6-10-17)29-21(31)27-13-1-2-14(4-3-13)28-22(32)30-16-7-11-18(12-8-16)34-20(25)26/h5-14,19-20H,1-4H2,(H2,27,29,31)(H2,28,30,32)
InChIKeyQWLGLQMFBHSKEH-UHFFFAOYSA-N
XLogP6.90
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea (CID 3642889) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea is FC(F)Sc1ccc(NC(=S)NC2CCC(NC(=S)Nc3ccc(SC(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
The InChIKey is QWLGLQMFBHSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4S4/c23-19(24)33-17-9-5-15(6-10-17)29-21(31)27-13-1-2-14(4-3-13)28-22(32)30-16-7-11-18(12-8-16)34-20(25)26/h5-14,19-20H,1-4H2,(H2,27,29,31)(H2,28,30,32).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea has a molecular weight of 548.72 g/mol, XLogP of 6.90, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea is sourced from PubChem (CID 3642889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).