N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide

C21H22N2O2S2 — CID 58459766

IUPACN,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
SMILESCC(NC(=O)CC(=O)NC(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c1-14(20(26)16-9-5-3-6-10-16)22-18(24)13-19(25)23-15(2)21(27)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYUQMXCLXBAIWAP-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.22
Rot. Bonds8

About N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide

N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide (PubChem CID 58459766) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide.

Molecular Properties

Compound NameN,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
PubChem CID58459766
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC NameN,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
SMILESCC(NC(=O)CC(=O)NC(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c1-14(20(26)16-9-5-3-6-10-16)22-18(24)13-19(25)23-15(2)21(27)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyYUQMXCLXBAIWAP-UHFFFAOYSA-N
XLogP3.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid
CID 22826699
2-amino-1-phenylpropane-1-thione
CID 175332541
(2S)-2-[(2-phenacylsulfanylacetyl)amino]propanoic acid
CID 119238424
2-(benzenecarbonothioylamino)-N-[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]propanamide
CID 174330576
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
2-anilino-N-(1-hydroxypropan-2-yl)acetamide
CID 60862778
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[1-(propanoylamino)ethyl]benzamide
CID 123943700
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide?
The IUPAC name of N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide (CID 58459766) is N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide.
What is the SMILES notation for N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide?
The canonical SMILES for N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide is CC(NC(=O)CC(=O)NC(C)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide?
The InChIKey is YUQMXCLXBAIWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14(20(26)16-9-5-3-6-10-16)22-18(24)13-19(25)23-15(2)21(27)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide?
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide has a molecular weight of 398.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide is sourced from PubChem (CID 58459766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).