3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide

C14H21N3S — CID 107108207

IUPAC3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCN1CCCC1
InChIInChI=1S/C14H21N3S/c1-11-5-4-6-12(14(15)18)13(11)16-7-10-17-8-2-3-9-17/h4-6,16H,2-3,7-10H2,1H3,(H2,15,18)
InChIKeyVUNINZYCGOLOBE-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.14
Rot. Bonds5

About 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide

3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide (PubChem CID 107108207) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
PubChem CID107108207
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1NCCN1CCCC1
InChIInChI=1S/C14H21N3S/c1-11-5-4-6-12(14(15)18)13(11)16-7-10-17-8-2-3-9-17/h4-6,16H,2-3,7-10H2,1H3,(H2,15,18)
InChIKeyVUNINZYCGOLOBE-UHFFFAOYSA-N
XLogP2.14
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.14
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-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 113333701
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-amino-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 112578815
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
3-methyl-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarbothioamide
CID 107108263
3-(2-carbamothioyl-6-methylanilino)-N,N-diethylpropanamide
CID 107108556
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide (CID 107108207) is 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide is Cc1cccc(C(N)=S)c1NCCN1CCCC1.
What is the InChIKey of 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide?
The InChIKey is VUNINZYCGOLOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-5-4-6-12(14(15)18)13(11)16-7-10-17-8-2-3-9-17/h4-6,16H,2-3,7-10H2,1H3,(H2,15,18).
What are the key properties of 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide?
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide has a molecular weight of 263.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 107108207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).