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

C13H18F2N2S2 — CID 8624669

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H18F2N2S2/c1-9(2)7-8-16-13(18)17-10-3-5-11(6-4-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyIMWVMTNNMAQAPH-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.33
Rot. Bonds6

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea (PubChem CID 8624669) has the molecular formula C13H18F2N2S2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
PubChem CID8624669
Molecular FormulaC13H18F2N2S2
Molecular Weight304.43 g/mol
Exact Mass304.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H18F2N2S2/c1-9(2)7-8-16-13(18)17-10-3-5-11(6-4-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyIMWVMTNNMAQAPH-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.33
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-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]thiourea
CID 7944814
[(1R)-2-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]-1-(4-ethylphenyl)ethyl]-dimethylazanium
CID 8656423
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
CID 2327059
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-(4-methylsulfanylphenyl)-3-propylthiourea
CID 115573736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea (CID 8624669) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea is CC(C)CCNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea?
The InChIKey is IMWVMTNNMAQAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S2/c1-9(2)7-8-16-13(18)17-10-3-5-11(6-4-10)19-12(14)15/h3-6,9,12H,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea has a molecular weight of 304.43 g/mol, XLogP of 4.33, 6 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-(3-methylbutyl)thiourea is sourced from PubChem (CID 8624669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).