3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium

C12H15N2OS+ — CID 152570303

IUPAC3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium
SMILESC[S+](CCCC#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-16(10-6-5-9-13)12(15)14-11-7-3-2-4-8-11/h2-4,7-8H,5-6,10H2,1H3/p+1
InChIKeyYRIMDSAESZQKDH-UHFFFAOYSA-O
MW235.33 g/mol
LogP2.77
Rot. Bonds4

About 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium

3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium (PubChem CID 152570303) has the molecular formula C12H15N2OS+ and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium.

Molecular Properties

Compound Name3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium
PubChem CID152570303
Molecular FormulaC12H15N2OS+
Molecular Weight235.33 g/mol
Exact Mass235.09
IUPAC Name3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium
SMILESC[S+](CCCC#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H14N2OS/c1-16(10-6-5-9-13)12(15)14-11-7-3-2-4-8-11/h2-4,7-8H,5-6,10H2,1H3/p+1
InChIKeyYRIMDSAESZQKDH-UHFFFAOYSA-O
XLogP2.77
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
CID 47275627
2-[1-cyanopropan-2-yl(methyl)amino]-N-phenylpropanamide
CID 63224513
2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
2-amino-2-cyano-N-phenylacetamide
CID 53416420
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
(2R)-2-amino-N-phenylpropanamide
CID 10607114
cobalt;N-phenylacetamide
CID 158689050
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
2-(pent-4-ynylamino)-N-phenylpropanamide
CID 103711267
(3-anilino-3-oxopropyl)-dimethylsulfanium
CID 10786108

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium?
The IUPAC name of 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium (CID 152570303) is 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium.
What is the SMILES notation for 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium?
The canonical SMILES for 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium is C[S+](CCCC#N)C(=O)Nc1ccccc1.
What is the InChIKey of 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium?
The InChIKey is YRIMDSAESZQKDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2OS/c1-16(10-6-5-9-13)12(15)14-11-7-3-2-4-8-11/h2-4,7-8H,5-6,10H2,1H3/p+1.
What are the key properties of 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium?
3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium has a molecular weight of 235.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl-methyl-(phenylcarbamoyl)sulfanium is sourced from PubChem (CID 152570303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).