3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide

C15H22F2N2S — CID 81285443

IUPAC3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
SMILESCCCCCCC(C)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C15H22F2N2S/c1-3-4-5-6-7-10(2)19-14-12(16)8-11(15(18)20)9-13(14)17/h8-10,19H,3-7H2,1-2H3,(H2,18,20)
InChIKeyWFFYHQRIQRNFOK-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.37
Rot. Bonds8

About 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide

3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide (PubChem CID 81285443) has the molecular formula C15H22F2N2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
PubChem CID81285443
Molecular FormulaC15H22F2N2S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
SMILESCCCCCCC(C)Nc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C15H22F2N2S/c1-3-4-5-6-7-10(2)19-14-12(16)8-11(15(18)20)9-13(14)17/h8-10,19H,3-7H2,1-2H3,(H2,18,20)
InChIKeyWFFYHQRIQRNFOK-UHFFFAOYSA-N
XLogP4.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.37
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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Related Compounds

2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2,6-difluoro-1-N-hexan-2-ylbenzene-1,4-diamine
CID 62196418
2,3,5,6-tetrafluoro-N-nonan-2-ylaniline
CID 107643577
2,6-difluoro-N-octan-2-ylaniline
CID 11356906
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
2,6-difluoro-N-heptan-2-ylaniline
CID 43123890
2-chloro-4,6-difluoro-N-nonan-2-ylaniline
CID 83081084
2-chloro-4,6-difluoro-N-heptan-2-ylaniline
CID 83081813
2,4-difluoro-5-(heptan-2-ylamino)benzamide
CID 43673685
3,5-difluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 81286265
tetradecan-2-ylthiourea
CID 21132755
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide (CID 81285443) is 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide is CCCCCCC(C)Nc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The InChIKey is WFFYHQRIQRNFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2S/c1-3-4-5-6-7-10(2)19-14-12(16)8-11(15(18)20)9-13(14)17/h8-10,19H,3-7H2,1-2H3,(H2,18,20).
What are the key properties of 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide?
3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide has a molecular weight of 300.42 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81285443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).