N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide

C17H20N4OS — CID 51102696

IUPACN-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C17H20N4OS/c1-3-9-21(10-7-18)16(22)15-6-4-5-14(12-15)13-23-17-19-8-11-20(17)2/h4-6,8,11-12H,3,9-10,13H2,1-2H3
InChIKeyICFJGWDJEZTVIH-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.09
Rot. Bonds7

About N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide

N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide (PubChem CID 51102696) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
PubChem CID51102696
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1cccc(CSc2nccn2C)c1
InChIInChI=1S/C17H20N4OS/c1-3-9-21(10-7-18)16(22)15-6-4-5-14(12-15)13-23-17-19-8-11-20(17)2/h4-6,8,11-12H,3,9-10,13H2,1-2H3
InChIKeyICFJGWDJEZTVIH-UHFFFAOYSA-N
XLogP3.09
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39074569
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 39074574
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 39074526
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 39074479
[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 43530165
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
1-(3-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 43226508
4-[(1-methylimidazol-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63885408
1-N,1-N,3-N,3-N-tetrakis(cyanomethyl)benzene-1,3-dicarboxamide
CID 668910
N-(2-hydroxyethyl)-3-(methylsulfanylmethyl)-N-propylbenzamide
CID 60682129
N,N-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 75505415

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide?
The IUPAC name of N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide (CID 51102696) is N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide?
The canonical SMILES for N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide is CCCN(CC#N)C(=O)c1cccc(CSc2nccn2C)c1.
What is the InChIKey of N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide?
The InChIKey is ICFJGWDJEZTVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-3-9-21(10-7-18)16(22)15-6-4-5-14(12-15)13-23-17-19-8-11-20(17)2/h4-6,8,11-12H,3,9-10,13H2,1-2H3.
What are the key properties of N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide?
N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide has a molecular weight of 328.44 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propylbenzamide is sourced from PubChem (CID 51102696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).