2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide

C16H25N3S — CID 63402137

IUPAC2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCCC2CN(C)C)c1
InChIInChI=1S/C16H25N3S/c1-12-8-13(2)10-14(9-12)17-16(20)19-7-5-6-15(19)11-18(3)4/h8-10,15H,5-7,11H2,1-4H3,(H,17,20)
InChIKeySQIBGLRYWCYSSA-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.03
Rot. Bonds3

About 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide

2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 63402137) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
PubChem CID63402137
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCCC2CN(C)C)c1
InChIInChI=1S/C16H25N3S/c1-12-8-13(2)10-14(9-12)17-16(20)19-7-5-6-15(19)11-18(3)4/h8-10,15H,5-7,11H2,1-4H3,(H,17,20)
InChIKeySQIBGLRYWCYSSA-UHFFFAOYSA-N
XLogP3.03
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63401793
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63402446
(2S)-1-[(3,5-dimethylphenyl)carbamothioyl]piperidine-2-carboxamide
CID 8628848
(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658824
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
N-(3,5-dimethylphenyl)-4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696980
1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 17171414
(4-amino-2-methylphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62886056
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide (CID 63402137) is 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCCC2CN(C)C)c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is SQIBGLRYWCYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12-8-13(2)10-14(9-12)17-16(20)19-7-5-6-15(19)11-18(3)4/h8-10,15H,5-7,11H2,1-4H3,(H,17,20).
What are the key properties of 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide?
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 63402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).