4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

C15H23N3S — CID 62969664

IUPAC4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESCN(CCCN1CCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23N3S/c1-17(9-4-12-18-10-2-3-11-18)14-7-5-13(6-8-14)15(16)19/h5-8H,2-4,9-12H2,1H3,(H2,16,19)
InChIKeyVVEUJWSZCMEUIH-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.24
Rot. Bonds6

About 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide

4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (PubChem CID 62969664) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
PubChem CID62969664
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
SMILESCN(CCCN1CCCC1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H23N3S/c1-17(9-4-12-18-10-2-3-11-18)14-7-5-13(6-8-14)15(16)19/h5-8H,2-4,9-12H2,1H3,(H2,16,19)
InChIKeyVVEUJWSZCMEUIH-UHFFFAOYSA-N
XLogP2.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.24
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

4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
N'-hydroxy-3-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarboximidamide
CID 76979517
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
4-fluoro-N-methyl-N-(4-piperazin-1-ylbutyl)aniline
CID 115240347
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 79162223
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
N-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 69244410
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734
N-methyl-N-(6-piperidin-1-ylhexyl)-1,3-benzodioxol-5-amine
CID 110452723
2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide (CID 62969664) is 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is CN(CCCN1CCCC1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
The InChIKey is VVEUJWSZCMEUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-17(9-4-12-18-10-2-3-11-18)14-7-5-13(6-8-14)15(16)19/h5-8H,2-4,9-12H2,1H3,(H2,16,19).
What are the key properties of 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide?
4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62969664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).