N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide

C9H14N4OS — CID 107972197

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1cn(C)cn1
InChIInChI=1S/C9H14N4OS/c1-6(3-8(10)15)12-9(14)7-4-13(2)5-11-7/h4-6H,3H2,1-2H3,(H2,10,15)(H,12,14)
InChIKeyWQJXITBNBCGHPO-UHFFFAOYSA-N
MW226.31 g/mol
LogP0.21
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide (PubChem CID 107972197) has the molecular formula C9H14N4OS and a molecular weight of 226.31 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
PubChem CID107972197
Molecular FormulaC9H14N4OS
Molecular Weight226.31 g/mol
Exact Mass226.09
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1cn(C)cn1
InChIInChI=1S/C9H14N4OS/c1-6(3-8(10)15)12-9(14)7-4-13(2)5-11-7/h4-6H,3H2,1-2H3,(H2,10,15)(H,12,14)
InChIKeyWQJXITBNBCGHPO-UHFFFAOYSA-N
XLogP0.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-hydroxyiminobutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107974224
N-(1-aminopropan-2-yl)-1-methylimidazole-4-carboxamide
CID 107973269
N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
(2R)-4-amino-2-[(1-methylimidazole-4-carbonyl)amino]-4-oxobutanoic acid
CID 107971770
N-(4-hydroxy-3-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 103860562
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62092045
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide
CID 62960438
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-(4-amino-4-sulfanylidenebutan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 62092793
N-(1-amino-3-methoxypropan-2-yl)-1-methylimidazole-4-carboxamide
CID 106180129
N-(2-amino-1-cyclopropylethyl)-1-methylimidazole-4-carboxamide
CID 107973326
5,5-dimethyl-3-[(1-methylimidazole-4-carbonyl)amino]hexanoic acid
CID 107971710

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide (CID 107972197) is N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide is CC(CC(N)=S)NC(=O)c1cn(C)cn1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide?
The InChIKey is WQJXITBNBCGHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6(3-8(10)15)12-9(14)7-4-13(2)5-11-7/h4-6H,3H2,1-2H3,(H2,10,15)(H,12,14).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide has a molecular weight of 226.31 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107972197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).