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

C15H23N3S — CID 107108263

IUPAC3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)CCN1CCCC1
InChIInChI=1S/C15H23N3S/c1-12-6-5-7-13(15(16)19)14(12)17(2)10-11-18-8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H2,16,19)
InChIKeySFOZAEVGUAYBDA-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.16
Rot. Bonds5

About 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide

3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (PubChem CID 107108263) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
PubChem CID107108263
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N(C)CCN1CCCC1
InChIInChI=1S/C15H23N3S/c1-12-6-5-7-13(15(16)19)14(12)17(2)10-11-18-8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H2,16,19)
InChIKeySFOZAEVGUAYBDA-UHFFFAOYSA-N
XLogP2.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.16
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

2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 55163227
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyridine-4-carbothioamide
CID 114288533
2-[cyclobutyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108606
2-(2-carbamothioyl-N,6-dimethylanilino)-N-propan-2-ylacetamide
CID 107108094
2-bromo-6-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 114882394
2-[cyclopentyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107107840
2-amino-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63206760
3-[methyl(2-pyrrolidin-1-ylethyl)amino]pyrazine-2-carbothioamide
CID 63210825
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
methyl 3-(2-carbamothioyl-N,6-dimethylanilino)-2-methylpropanoate
CID 107108107

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide (CID 107108263) is 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is Cc1cccc(C(N)=S)c1N(C)CCN1CCCC1.
What is the InChIKey of 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
The InChIKey is SFOZAEVGUAYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-12-6-5-7-13(15(16)19)14(12)17(2)10-11-18-8-3-4-9-18/h5-7H,3-4,8-11H2,1-2H3,(H2,16,19).
What are the key properties of 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide?
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107108263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).