N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide

C12H19N5OS — CID 107972234

IUPACN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C12H19N5OS/c1-16-6-10(14-8-16)12(18)15-9-2-4-17(5-3-9)7-11(13)19/h6,8-9H,2-5,7H2,1H3,(H2,13,19)(H,15,18)
InChIKeyXXUZWKNERDFWSS-UHFFFAOYSA-N
MW281.38 g/mol
LogP-0.10
Rot. Bonds4

About N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide

N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide (PubChem CID 107972234) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide
PubChem CID107972234
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC NameN-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NC2CCN(CC(N)=S)CC2)c1
InChIInChI=1S/C12H19N5OS/c1-16-6-10(14-8-16)12(18)15-9-2-4-17(5-3-9)7-11(13)19/h6,8-9H,2-5,7H2,1H3,(H2,13,19)(H,15,18)
InChIKeyXXUZWKNERDFWSS-UHFFFAOYSA-N
XLogP-0.10
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide (CID 107972234) is N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NC2CCN(CC(N)=S)CC2)c1.
What is the InChIKey of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide?
The InChIKey is XXUZWKNERDFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-16-6-10(14-8-16)12(18)15-9-2-4-17(5-3-9)7-11(13)19/h6,8-9H,2-5,7H2,1H3,(H2,13,19)(H,15,18).
What are the key properties of N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide?
N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide has a molecular weight of 281.38 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-sulfanylideneethyl)piperidin-4-yl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107972234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).