2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide

C16H17FN2S — CID 115368247

IUPAC2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1ccc(C(N)=S)c(F)c1)c1ccccc1
InChIInChI=1S/C16H17FN2S/c1-2-15(11-6-4-3-5-7-11)19-12-8-9-13(16(18)20)14(17)10-12/h3-10,15,19H,2H2,1H3,(H2,18,20)
InChIKeyFFAVVXUCMSVFAO-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.02
Rot. Bonds5

About 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide

2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide (PubChem CID 115368247) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
PubChem CID115368247
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
SMILESCCC(Nc1ccc(C(N)=S)c(F)c1)c1ccccc1
InChIInChI=1S/C16H17FN2S/c1-2-15(11-6-4-3-5-7-11)19-12-8-9-13(16(18)20)14(17)10-12/h3-10,15,19H,2H2,1H3,(H2,18,20)
InChIKeyFFAVVXUCMSVFAO-UHFFFAOYSA-N
XLogP4.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.02
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

4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
4-fluoro-3-methyl-N-(1-phenylpropyl)aniline
CID 62809853
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367935
2-fluoro-5-[1-(3-fluorophenyl)propylamino]benzamide
CID 114871265
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
5-[1-(4-bromophenyl)propylamino]-2-fluorobenzamide
CID 43705157
4-(1-phenylpropylamino)phenol
CID 43742837
3-N-(1-phenylpropyl)benzene-1,3-diamine
CID 55058097
2-chloro-4-[1-(4-methylphenyl)propylamino]benzamide
CID 43736529

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide (CID 115368247) is 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide is CCC(Nc1ccc(C(N)=S)c(F)c1)c1ccccc1.
What is the InChIKey of 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide?
The InChIKey is FFAVVXUCMSVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-2-15(11-6-4-3-5-7-11)19-12-8-9-13(16(18)20)14(17)10-12/h3-10,15,19H,2H2,1H3,(H2,18,20).
What are the key properties of 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide?
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 115368247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).