N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide

C17H24N4O2S — CID 95317062

IUPACN-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide
SMILESCCCCNC(=O)NC(=O)CNc1ccccc1SCC(C)C#N
InChIInChI=1S/C17H24N4O2S/c1-3-4-9-19-17(23)21-16(22)11-20-14-7-5-6-8-15(14)24-12-13(2)10-18/h5-8,13,20H,3-4,9,11-12H2,1-2H3,(H2,19,21,22,23)
InChIKeyNVIMITCHRIRYPV-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.98
Rot. Bonds9

About N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide

N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide (PubChem CID 95317062) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide
PubChem CID95317062
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC NameN-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide
SMILESCCCCNC(=O)NC(=O)CNc1ccccc1SCC(C)C#N
InChIInChI=1S/C17H24N4O2S/c1-3-4-9-19-17(23)21-16(22)11-20-14-7-5-6-8-15(14)24-12-13(2)10-18/h5-8,13,20H,3-4,9,11-12H2,1-2H3,(H2,19,21,22,23)
InChIKeyNVIMITCHRIRYPV-UHFFFAOYSA-N
XLogP2.98
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 95330552
2-(2-iodoanilino)-N-(propylcarbamoyl)acetamide
CID 37475095
2-(2-methoxyanilino)-N-(propylcarbamoyl)acetamide
CID 37472990
N-(2-methylpropylcarbamoyl)-2-(2-phenylsulfanylanilino)acetamide
CID 24583270
2-(2-phenylanilino)-N-(propylcarbamoyl)acetamide
CID 42068134
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079776
N-(butylcarbamoyl)-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18088433
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
N-(butylcarbamoyl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8756602
1-butyl-3-(2-cyanopropyl)urea
CID 62653117
N-pentyl-2-(2-propan-2-ylanilino)acetamide
CID 109006037
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide (CID 95317062) is N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide is CCCCNC(=O)NC(=O)CNc1ccccc1SCC(C)C#N.
What is the InChIKey of N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide?
The InChIKey is NVIMITCHRIRYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-4-9-19-17(23)21-16(22)11-20-14-7-5-6-8-15(14)24-12-13(2)10-18/h5-8,13,20H,3-4,9,11-12H2,1-2H3,(H2,19,21,22,23).
What are the key properties of N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide?
N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide has a molecular weight of 348.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide is sourced from PubChem (CID 95317062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).