2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide

C14H19F2N3S — CID 107935151

IUPAC2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(F)c1F)N1CCCC1
InChIInChI=1S/C14H19F2N3S/c1-9(19-6-2-3-7-19)8-18-11-5-4-10(14(17)20)12(15)13(11)16/h4-5,9,18H,2-3,6-8H2,1H3,(H2,17,20)
InChIKeyCGXHEBOMKJNISQ-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.50
Rot. Bonds5

About 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide

2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide (PubChem CID 107935151) has the molecular formula C14H19F2N3S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
PubChem CID107935151
Molecular FormulaC14H19F2N3S
Molecular Weight299.39 g/mol
Exact Mass299.13
IUPAC Name2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)c(F)c1F)N1CCCC1
InChIInChI=1S/C14H19F2N3S/c1-9(19-6-2-3-7-19)8-18-11-5-4-10(14(17)20)12(15)13(11)16/h4-5,9,18H,2-3,6-8H2,1H3,(H2,17,20)
InChIKeyCGXHEBOMKJNISQ-UHFFFAOYSA-N
XLogP2.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-4-(2-thiazolidinyl)benzenamine
CID 120774
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
CID 2774184
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105
N-(4-butylphenyl)pyrrolidine-1-carbothioamide
CID 19653621
N-(4-methylphenyl)pyrrolidine-1-carbothioamide
CID 806143
N,N-Dimethyl-4-(piperazin-1-ylcarbonothioyl)aniline
CID 797524
4-(butylamino)-N-[2-(dimethylamino)ethyl]benzenecarbothioamide
CID 53361064
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzenecarbothioamide
CID 53361065
4-(Ethylamino)benzenecarbothioamide
CID 3008545
2-Methyl-1-(p-tolyl)piperazine
CID 98290
N-Ethyl-4-(dimethylamino)benzylamine
CID 3542461
1-(4-Ethylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 3885531

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide (CID 107935151) is 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide is CC(CNc1ccc(C(N)=S)c(F)c1F)N1CCCC1.
What is the InChIKey of 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The InChIKey is CGXHEBOMKJNISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3S/c1-9(19-6-2-3-7-19)8-18-11-5-4-10(14(17)20)12(15)13(11)16/h4-5,9,18H,2-3,6-8H2,1H3,(H2,17,20).
What are the key properties of 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide has a molecular weight of 299.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-pyrrolidin-1-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 107935151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).