2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide

C12H17N3OS — CID 114231759

IUPAC2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
SMILES[H]/N=C(\N)C(CSCC(=O)NC)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-15-11(16)8-17-7-10(12(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyWWLJKTDWXMDUFH-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.19
Rot. Bonds6

About 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide

2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide (PubChem CID 114231759) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
PubChem CID114231759
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide
SMILES[H]/N=C(\N)C(CSCC(=O)NC)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-15-11(16)8-17-7-10(12(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14)(H,15,16)
InChIKeyWWLJKTDWXMDUFH-UHFFFAOYSA-N
XLogP1.19
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114232081
3-(2-methoxyethylsulfanyl)-2-phenylpropanimidamide
CID 64537302
3-tert-butylsulfanyl-2-phenylpropanimidamide
CID 64536103
3-(3-methoxypropylsulfanyl)-2-phenylpropanimidamide
CID 64536706
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanimidamide
CID 107770788
3-(cyclopentylmethylsulfanyl)-2-phenylpropanimidamide
CID 64535909
3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
CID 107780467
3-(1-methylpyrazol-4-yl)sulfanyl-2-phenylpropanimidamide
CID 64535906
N-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]benzamide
CID 59710611
3-(3,4-dimethylpyrrolidin-1-yl)-2-phenylpropanimidamide
CID 79188347
3-(4-methylpiperazin-1-yl)-2-phenylpropanimidamide
CID 64536264
N-methyl-2-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylacetamide
CID 114232153

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide?
The IUPAC name of 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide (CID 114231759) is 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide?
The canonical SMILES for 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide is [H]/N=C(\N)C(CSCC(=O)NC)c1ccccc1.
What is the InChIKey of 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide?
The InChIKey is WWLJKTDWXMDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15-11(16)8-17-7-10(12(13)14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H3,13,14)(H,15,16).
What are the key properties of 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide?
2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide has a molecular weight of 251.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-imino-2-phenylpropyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 114231759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).