2-fluoro-6-(pentylamino)benzenecarbothioamide

C12H17FN2S — CID 79513321

IUPAC2-fluoro-6-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H17FN2S/c1-2-3-4-8-15-10-7-5-6-9(13)11(10)12(14)16/h5-7,15H,2-4,8H2,1H3,(H2,14,16)
InChIKeyMLBCPYCMRHKGFT-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.06
Rot. Bonds6

About 2-fluoro-6-(pentylamino)benzenecarbothioamide

2-fluoro-6-(pentylamino)benzenecarbothioamide (PubChem CID 79513321) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-fluoro-6-(pentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-(pentylamino)benzenecarbothioamide
PubChem CID79513321
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name2-fluoro-6-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1cccc(F)c1C(N)=S
InChIInChI=1S/C12H17FN2S/c1-2-3-4-8-15-10-7-5-6-9(13)11(10)12(14)16/h5-7,15H,2-4,8H2,1H3,(H2,14,16)
InChIKeyMLBCPYCMRHKGFT-UHFFFAOYSA-N
XLogP3.06
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.06
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-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-fluoro-2-methyl-N-octylaniline
CID 55191614
2-[(5-ethylthiophen-2-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 106010326
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 79519401
2-fluoro-6-[(3-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107413430
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412861

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(pentylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-(pentylamino)benzenecarbothioamide (CID 79513321) is 2-fluoro-6-(pentylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-(pentylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-(pentylamino)benzenecarbothioamide is CCCCCNc1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-(pentylamino)benzenecarbothioamide?
The InChIKey is MLBCPYCMRHKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-2-3-4-8-15-10-7-5-6-9(13)11(10)12(14)16/h5-7,15H,2-4,8H2,1H3,(H2,14,16).
What are the key properties of 2-fluoro-6-(pentylamino)benzenecarbothioamide?
2-fluoro-6-(pentylamino)benzenecarbothioamide has a molecular weight of 240.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(pentylamino)benzenecarbothioamide is sourced from PubChem (CID 79513321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).