3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide

C12H16F2N2S — CID 81285853

IUPAC3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H16F2N2S/c1-3-8(4-2)16-11-9(13)5-7(12(15)17)6-10(11)14/h5-6,8,16H,3-4H2,1-2H3,(H2,15,17)
InChIKeyLVWBGPWBSHXNMJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.20
Rot. Bonds5

About 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide

3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide (PubChem CID 81285853) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
PubChem CID81285853
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H16F2N2S/c1-3-8(4-2)16-11-9(13)5-7(12(15)17)6-10(11)14/h5-6,8,16H,3-4H2,1-2H3,(H2,15,17)
InChIKeyLVWBGPWBSHXNMJ-UHFFFAOYSA-N
XLogP3.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.20
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

3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 81285443
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
4-bromo-2,6-difluoro-N-pentan-3-ylaniline
CID 65469105
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
CID 106339319
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071
3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 81286265
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
4-[ethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286537
3,5-difluoro-4-(4-propan-2-ylanilino)benzenecarbothioamide
CID 81286333

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide (CID 81285853) is 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide is CCC(CC)Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide?
The InChIKey is LVWBGPWBSHXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-3-8(4-2)16-11-9(13)5-7(12(15)17)6-10(11)14/h5-6,8,16H,3-4H2,1-2H3,(H2,15,17).
What are the key properties of 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide?
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide has a molecular weight of 258.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81285853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).