2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

C12H23N3OS — CID 114138111

IUPAC2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCC1CCCN1C)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-7-9-5-4-6-15(9)3/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyILIWDJWNHIVFSZ-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.76
Rot. Bonds5

About 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (PubChem CID 114138111) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
PubChem CID114138111
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(C)C(C(=O)NCC1CCCN1C)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-7-9-5-4-6-15(9)3/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16)
InChIKeyILIWDJWNHIVFSZ-UHFFFAOYSA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.76
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

3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
CID 106024016
1-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 106023710
2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
CID 114130331
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
N-[(1-methylpiperidin-2-yl)methyl]-2-sulfanylpropanamide
CID 107027013
2-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 106024201
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
(2S)-2-amino-N-[(1-methylpiperidin-2-yl)methyl]butanamide
CID 79023299
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011321
methyl 2-[(1-methylpyrrolidin-2-yl)methylamino]propanoate
CID 106020086
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutane-1-carboxamide
CID 114137873
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (CID 114138111) is 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is CC(C)C(C(=O)NCC1CCCN1C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The InChIKey is ILIWDJWNHIVFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-8(2)10(11(13)17)12(16)14-7-9-5-4-6-15(9)3/h8-10H,4-7H2,1-3H3,(H2,13,17)(H,14,16).
What are the key properties of 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide has a molecular weight of 257.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is sourced from PubChem (CID 114138111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).