N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide

C13H18N2OS — CID 19653629

IUPACN-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCCC1
InChIInChI=1S/C13H18N2OS/c1-10-5-6-12(16-2)11(9-10)14-13(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyNAZKYSJMALJFEW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.80
Rot. Bonds2

About N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide

N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653629) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID19653629
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(C)cc1NC(=S)N1CCCC1
InChIInChI=1S/C13H18N2OS/c1-10-5-6-12(16-2)11(9-10)14-13(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeyNAZKYSJMALJFEW-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.80
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-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
(2R,6R)-N-(2-methoxy-5-methylphenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971545
N-(2-methoxy-5-methylphenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131920
N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 58813003
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] pyrrolidine-1-carbodithioate
CID 7915765
ethyl 1-[2-(2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108515542
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
1-[2-(4-fluorophenyl)acetyl]-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 55738275

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide (CID 19653629) is N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide is COc1ccc(C)cc1NC(=S)N1CCCC1.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is NAZKYSJMALJFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10-5-6-12(16-2)11(9-10)14-13(17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17).
What are the key properties of N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide?
N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 250.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).