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

C12H16F2N2S2 — CID 2356658

IUPAC1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2S2/c1-2-3-8-15-12(17)16-9-4-6-10(7-5-9)18-11(13)14/h4-7,11H,2-3,8H2,1H3,(H2,15,16,17)
InChIKeyXVWDFJXCKUFDON-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.09
Rot. Bonds6

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

1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 2356658) has the molecular formula C12H16F2N2S2 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID2356658
Molecular FormulaC12H16F2N2S2
Molecular Weight290.40 g/mol
Exact Mass290.07
IUPAC Name1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H16F2N2S2/c1-2-3-8-15-12(17)16-9-4-6-10(7-5-9)18-11(13)14/h4-7,11H,2-3,8H2,1H3,(H2,15,16,17)
InChIKeyXVWDFJXCKUFDON-UHFFFAOYSA-N
XLogP4.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 2356658) is 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is CCCCNC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is XVWDFJXCKUFDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S2/c1-2-3-8-15-12(17)16-9-4-6-10(7-5-9)18-11(13)14/h4-7,11H,2-3,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 290.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2356658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).