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

C14H20F2N2S2 — CID 5062393

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCC(NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19)
InChIKeyRDIJRRGZZARMTJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.72
Rot. Bonds4

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea (PubChem CID 5062393) has the molecular formula C14H20F2N2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea
PubChem CID5062393
Molecular FormulaC14H20F2N2S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCC(NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19)
InChIKeyRDIJRRGZZARMTJ-UHFFFAOYSA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.72
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-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(4-(Methylthio)phenyl)thiourea
CID 1471597
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
1-[4-(Difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 3642889
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(2,3-dimethylcyclohexyl)thiourea
CID 4679632

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea (CID 5062393) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea is CC(NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The InChIKey is RDIJRRGZZARMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea has a molecular weight of 318.46 g/mol, XLogP of 4.72, 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-(3,3-dimethylbutan-2-yl)thiourea is sourced from PubChem (CID 5062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).