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

C13H25N3OS — CID 55172014

IUPAC2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
SMILESCCCC(C(=O)N(C)CC1CCN(C)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-4-5-11(12(14)18)13(17)16(3)9-10-6-7-15(2)8-10/h10-11H,4-9H2,1-3H3,(H2,14,18)
InChIKeyGZGRVLQCBXNVJR-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.10
Rot. Bonds6

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

2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide (PubChem CID 55172014) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
PubChem CID55172014
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide
SMILESCCCC(C(=O)N(C)CC1CCN(C)C1)C(N)=S
InChIInChI=1S/C13H25N3OS/c1-4-5-11(12(14)18)13(17)16(3)9-10-6-7-15(2)8-10/h10-11H,4-9H2,1-3H3,(H2,14,18)
InChIKeyGZGRVLQCBXNVJR-UHFFFAOYSA-N
XLogP1.10
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.10
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-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 79313782
2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]butanoic acid
CID 115186041
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 63276177
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
N-(cyclopentylmethyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-N-methylpentanamide
CID 63655155
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-2-propylguanidine
CID 63273569
1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
CID 115168460
2-amino-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pentanamide
CID 119855609
2-(3-aminocyclohexyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 106592896
methyl N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamate
CID 115612489

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide?
The IUPAC name of 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide (CID 55172014) is 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide?
The canonical SMILES for 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide is CCCC(C(=O)N(C)CC1CCN(C)C1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide?
The InChIKey is GZGRVLQCBXNVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-5-11(12(14)18)13(17)16(3)9-10-6-7-15(2)8-10/h10-11H,4-9H2,1-3H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide?
2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide has a molecular weight of 271.43 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]pentanamide is sourced from PubChem (CID 55172014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).