4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide

C15H20F2N2S — CID 106010280

IUPAC4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCCCC2CCCC2)c(F)c1
InChIInChI=1S/C15H20F2N2S/c16-12-8-11(15(18)20)9-13(17)14(12)19-7-3-6-10-4-1-2-5-10/h8-10,19H,1-7H2,(H2,18,20)
InChIKeyHAEUHYYQTRMUFK-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.98
Rot. Bonds6

About 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide

4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide (PubChem CID 106010280) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
PubChem CID106010280
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
SMILESNC(=S)c1cc(F)c(NCCCC2CCCC2)c(F)c1
InChIInChI=1S/C15H20F2N2S/c16-12-8-11(15(18)20)9-13(17)14(12)19-7-3-6-10-4-1-2-5-10/h8-10,19H,1-7H2,(H2,18,20)
InChIKeyHAEUHYYQTRMUFK-UHFFFAOYSA-N
XLogP3.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.98
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

3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
4-(2-cyclobutylethoxy)-3,5-difluorobenzenecarbothioamide
CID 106201734
1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
N-(3-cyclopentylpropyl)-3,5-difluoro-4-(methylamino)benzamide
CID 106015415
5-chloro-1-N-(3-cyclopentylpropyl)-6-fluorobenzene-1,2,4-triamine
CID 106007183
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
5-(3-cyclopentylpropylamino)pyrazine-2-carbothioamide
CID 106010221
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
3,5-difluoro-4-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide
CID 81286279
N-(2-cyclopentylethyl)-4-(ethylamino)-3,5-difluorobenzamide
CID 63185372
4-[cyclohexylmethyl(methyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286824
2-(3-cyclopentylpropylamino)pyrimidine-4-carbothioamide
CID 106010222

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide (CID 106010280) is 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide is NC(=S)c1cc(F)c(NCCCC2CCCC2)c(F)c1.
What is the InChIKey of 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide?
The InChIKey is HAEUHYYQTRMUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c16-12-8-11(15(18)20)9-13(17)14(12)19-7-3-6-10-4-1-2-5-10/h8-10,19H,1-7H2,(H2,18,20).
What are the key properties of 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide?
4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide has a molecular weight of 298.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 106010280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).