N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide

C11H13N5S — CID 86638086

IUPACN-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide
SMILES[H]/N=c1\cc(C)cc(C)n1NC(=S)n1ccnc1
InChIInChI=1S/C11H13N5S/c1-8-5-9(2)16(10(12)6-8)14-11(17)15-4-3-13-7-15/h3-7,12H,1-2H3,(H,14,17)/b12-10+
InChIKeyUGJIUAZSDLOQPK-ZRDIBKRKSA-N
MW247.33 g/mol
LogP1.16
Rot. Bonds1

About N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide

N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide (PubChem CID 86638086) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide
PubChem CID86638086
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC NameN-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide
SMILES[H]/N=c1\cc(C)cc(C)n1NC(=S)n1ccnc1
InChIInChI=1S/C11H13N5S/c1-8-5-9(2)16(10(12)6-8)14-11(17)15-4-3-13-7-15/h3-7,12H,1-2H3,(H,14,17)/b12-10+
InChIKeyUGJIUAZSDLOQPK-ZRDIBKRKSA-N
XLogP1.16
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.16
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-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide?
The IUPAC name of N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide (CID 86638086) is N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide.
What is the SMILES notation for N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide?
The canonical SMILES for N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide is [H]/N=c1\cc(C)cc(C)n1NC(=S)n1ccnc1.
What is the InChIKey of N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide?
The InChIKey is UGJIUAZSDLOQPK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H13N5S/c1-8-5-9(2)16(10(12)6-8)14-11(17)15-4-3-13-7-15/h3-7,12H,1-2H3,(H,14,17)/b12-10+.
What are the key properties of N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide?
N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide has a molecular weight of 247.33 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imino-4,6-dimethyl-1-pyridinyl)imidazole-1-carbothioamide is sourced from PubChem (CID 86638086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).