N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C17H22N4O2S — CID 18118206

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)19-14(22)11-20(4)15(23)13-10-18-16(24)21(13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,18,24)(H,19,22)
InChIKeyTWZPKJWOOONBJC-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 18118206) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID18118206
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-17(2,3)19-14(22)11-20(4)15(23)13-10-18-16(24)21(13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,18,24)(H,19,22)
InChIKeyTWZPKJWOOONBJC-UHFFFAOYSA-N
XLogP2.52
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 18118206) is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CN(CC(=O)NC(C)(C)C)C(=O)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is TWZPKJWOOONBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-17(2,3)19-14(22)11-20(4)15(23)13-10-18-16(24)21(13)12-8-6-5-7-9-12/h5-10H,11H2,1-4H3,(H,18,24)(H,19,22).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 18118206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).