N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide

C12H19N5OS — CID 103510987

IUPACN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
SMILESCN1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1
InChIInChI=1S/C12H19N5OS/c1-16-5-3-12(4-6-16,11(13)19)15-10(18)9-7-14-8-17(9)2/h7-8H,3-6H2,1-2H3,(H2,13,19)(H,15,18)
InChIKeyOTHPDGALZFTLQI-UHFFFAOYSA-N
MW281.38 g/mol
LogP-0.10
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide

N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide (PubChem CID 103510987) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
PubChem CID103510987
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
SMILESCN1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1
InChIInChI=1S/C12H19N5OS/c1-16-5-3-12(4-6-16,11(13)19)15-10(18)9-7-14-8-17(9)2/h7-8H,3-6H2,1-2H3,(H2,13,19)(H,15,18)
InChIKeyOTHPDGALZFTLQI-UHFFFAOYSA-N
XLogP-0.10
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1-carbamothioyl-4-methylcyclohexyl)-3-methylimidazole-4-carboxamide
CID 103510980
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66126538
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-hydroxypyridine-4-carboxamide
CID 81446516
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 61122944
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 61122555
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
CID 103220766
5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
CID 61122940
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
CID 61123543
2,5-dibromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 107961722
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-5-ethylfuran-2-carboxamide
CID 79095992
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2-chloro-4-methylbenzamide
CID 106861279
3-methyl-1-[(3-methylimidazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 103510492

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide (CID 103510987) is N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide is CN1CCC(NC(=O)c2cncn2C)(C(N)=S)CC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide?
The InChIKey is OTHPDGALZFTLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-16-5-3-12(4-6-16,11(13)19)15-10(18)9-7-14-8-17(9)2/h7-8H,3-6H2,1-2H3,(H2,13,19)(H,15,18).
What are the key properties of N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide?
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide has a molecular weight of 281.38 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103510987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).