1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide

C12H21N3OS — CID 80589199

IUPAC1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
SMILESCN1CCC(CNC(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C12H21N3OS/c1-15-6-3-9(8-15)7-14-11(16)12(10(13)17)4-2-5-12/h9H,2-8H2,1H3,(H2,13,17)(H,14,16)
InChIKeyBPCBQLRWXOFING-UHFFFAOYSA-N
MW255.39 g/mol
LogP0.51
Rot. Bonds4

About 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide

1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 80589199) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
PubChem CID80589199
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
SMILESCN1CCC(CNC(=O)C2(C(N)=S)CCC2)C1
InChIInChI=1S/C12H21N3OS/c1-15-6-3-9(8-15)7-14-11(16)12(10(13)17)4-2-5-12/h9H,2-8H2,1H3,(H2,13,17)(H,14,16)
InChIKeyBPCBQLRWXOFING-UHFFFAOYSA-N
XLogP0.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 50.51
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-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 76920812
1-amino-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]cyclobutane-1-carboxamide
CID 95228987
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cycloheptane-1-carboxamide
CID 76920724
1-amino-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopropane-1-carboxamide
CID 65465734
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxamide
CID 80597258
1-(hydroxymethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide
CID 115184095
methyl 1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclobutane-1-carboxylate
CID 115184300
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
1-(aminomethyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119854626
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
4-carbamothioyl-N-[(1-methylpyrrolidin-2-yl)methyl]oxane-4-carboxamide
CID 106023728
1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 115183879

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide (CID 80589199) is 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide is CN1CCC(CNC(=O)C2(C(N)=S)CCC2)C1.
What is the InChIKey of 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is BPCBQLRWXOFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-15-6-3-9(8-15)7-14-11(16)12(10(13)17)4-2-5-12/h9H,2-8H2,1H3,(H2,13,17)(H,14,16).
What are the key properties of 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 255.39 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(1-methylpyrrolidin-3-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80589199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).