2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide

C12H16N2OS — CID 2854751

IUPAC2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide
SMILESCC(C)=NNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-9(2)13-14-12(15)10(3)16-11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,14,15)
InChIKeyMMCARTXYQQYAIP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.68
Rot. Bonds4

About 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide

2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide (PubChem CID 2854751) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide
PubChem CID2854751
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide
SMILESCC(C)=NNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C12H16N2OS/c1-9(2)13-14-12(15)10(3)16-11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,14,15)
InChIKeyMMCARTXYQQYAIP-UHFFFAOYSA-N
XLogP2.68
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide?
The IUPAC name of 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide (CID 2854751) is 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide.
What is the SMILES notation for 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide?
The canonical SMILES for 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide is CC(C)=NNC(=O)C(C)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide?
The InChIKey is MMCARTXYQQYAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9(2)13-14-12(15)10(3)16-11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,14,15).
What are the key properties of 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide?
2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide has a molecular weight of 236.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-(propan-2-ylideneamino)propanamide is sourced from PubChem (CID 2854751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).