2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide

C13H19FN2S — CID 113295888

IUPAC2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
SMILESCCCC(CC)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-5-9(4-2)16-10-6-7-11(13(15)17)12(14)8-10/h6-9,16H,3-5H2,1-2H3,(H2,15,17)
InChIKeyHGXMRMGOFVMIHP-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.45
Rot. Bonds6

About 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide

2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide (PubChem CID 113295888) has the molecular formula C13H19FN2S and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
PubChem CID113295888
Molecular FormulaC13H19FN2S
Molecular Weight254.37 g/mol
Exact Mass254.13
IUPAC Name2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
SMILESCCCC(CC)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C13H19FN2S/c1-3-5-9(4-2)16-10-6-7-11(13(15)17)12(14)8-10/h6-9,16H,3-5H2,1-2H3,(H2,15,17)
InChIKeyHGXMRMGOFVMIHP-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.45
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

2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
CID 115368247
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
5-(hexan-3-ylamino)pyridine-2-carbothioamide
CID 115488507
4-ethoxy-3-fluoro-N-hexan-3-ylaniline
CID 114079602
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide (CID 113295888) is 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide is CCCC(CC)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide?
The InChIKey is HGXMRMGOFVMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2S/c1-3-5-9(4-2)16-10-6-7-11(13(15)17)12(14)8-10/h6-9,16H,3-5H2,1-2H3,(H2,15,17).
What are the key properties of 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide?
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide has a molecular weight of 254.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 113295888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).