2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

C14H21N3S — CID 55163227

IUPAC2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCN1CCCC1)c1ccccc1C(N)=S
InChIInChI=1S/C14H21N3S/c1-16(10-11-17-8-4-5-9-17)13-7-3-2-6-12(13)14(15)18/h2-3,6-7H,4-5,8-11H2,1H3,(H2,15,18)
InChIKeyICTHTGFHOJVTKL-UHFFFAOYSA-N
MW263.41 g/mol
LogP1.85
Rot. Bonds5

About 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (PubChem CID 55163227) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
PubChem CID55163227
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCN1CCCC1)c1ccccc1C(N)=S
InChIInChI=1S/C14H21N3S/c1-16(10-11-17-8-4-5-9-17)13-7-3-2-6-12(13)14(15)18/h2-3,6-7H,4-5,8-11H2,1H3,(H2,15,18)
InChIKeyICTHTGFHOJVTKL-UHFFFAOYSA-N
XLogP1.85
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carbothioamide
CID 63210825
methyl 2-(2-carbamothioyl-N-methylanilino)acetate
CID 28602163
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
5-fluoro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63207861
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (CID 55163227) is 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is CN(CCN1CCCC1)c1ccccc1C(N)=S.
What is the InChIKey of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The InChIKey is ICTHTGFHOJVTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-16(10-11-17-8-4-5-9-17)13-7-3-2-6-12(13)14(15)18/h2-3,6-7H,4-5,8-11H2,1H3,(H2,15,18).
What are the key properties of 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55163227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).