N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide

C14H17N3OS — CID 24808388

IUPACN-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
SMILESCC(C)NC(=S)C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-10(2)17-14(19)12(8-15)13(18)16-9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyONNDGSBXMBXFAH-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.77
Rot. Bonds5

About N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide

N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide (PubChem CID 24808388) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
PubChem CID24808388
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide
SMILESCC(C)NC(=S)C(C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C14H17N3OS/c1-10(2)17-14(19)12(8-15)13(18)16-9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyONNDGSBXMBXFAH-UHFFFAOYSA-N
XLogP1.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-N-benzyl-2-cyano-3-(3,4-dimethoxyphenyl)-3-oxopropanamide
CID 98449932
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211
(2R,3R)-N-benzyl-2,3-dihydroxy-N'-[(2R)-1-phenylpropan-2-yl]butanediamide
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1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide?
The IUPAC name of N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide (CID 24808388) is N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide.
What is the SMILES notation for N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide?
The canonical SMILES for N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide is CC(C)NC(=S)C(C#N)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide?
The InChIKey is ONNDGSBXMBXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10(2)17-14(19)12(8-15)13(18)16-9-11-6-4-3-5-7-11/h3-7,10,12H,9H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide?
N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide has a molecular weight of 275.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-3-(propan-2-ylamino)-3-sulfanylidenepropanamide is sourced from PubChem (CID 24808388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).