1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide

C14H25N3OS — CID 80593111

IUPAC1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
SMILESCCN1CCCC1CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C14H25N3OS/c1-3-17-6-4-5-11(17)9-16-13(18)14(12(15)19)7-10(2)8-14/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyISMFILHYHLAVKL-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.29
Rot. Bonds5

About 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80593111) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80593111
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide
SMILESCCN1CCCC1CNC(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C14H25N3OS/c1-3-17-6-4-5-11(17)9-16-13(18)14(12(15)19)7-10(2)8-14/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyISMFILHYHLAVKL-UHFFFAOYSA-N
XLogP1.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.29
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

1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80591070
1-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclohexane-1-carboxamide
CID 64548994
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
(1R)-2,2-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 98681847
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methanethiol
CID 143677911
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63138600
N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carbothioamide
CID 43414187
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylbutanamide
CID 79797670
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylcyclohexane-1-carboxamide
CID 62781980

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide (CID 80593111) is 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide is CCN1CCCC1CNC(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is ISMFILHYHLAVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-3-17-6-4-5-11(17)9-16-13(18)14(12(15)19)7-10(2)8-14/h10-11H,3-9H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 283.44 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80593111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).