propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate

C22H28N2O2S2 — CID 3820685

IUPACpropan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=S)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C22H28N2O2S2/c1-16(2)26-21(25)19(14-15-28-3)23-22(27)24-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H2,23,24,27)
InChIKeyWRGWORCWNFUEKO-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.31
Rot. Bonds9

About propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate

propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate (PubChem CID 3820685) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
PubChem CID3820685
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Namepropan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=S)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C22H28N2O2S2/c1-16(2)26-21(25)19(14-15-28-3)23-22(27)24-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H2,23,24,27)
InChIKeyWRGWORCWNFUEKO-UHFFFAOYSA-N
XLogP4.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(S)-(4-chlorophenyl)-phenylmethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2123657
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
1-(phenoxycarbonylamino)propyl 4-methylsulfanyl-2-(phenoxycarbonylamino)butanoate
CID 146513940
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3288090
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate (CID 3820685) is propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=S)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate?
The InChIKey is WRGWORCWNFUEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-16(2)26-21(25)19(14-15-28-3)23-22(27)24-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3,(H2,23,24,27).
What are the key properties of propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate?
propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate has a molecular weight of 416.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3820685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).