ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid

C14H24N2O2S — CID 143203127

IUPACethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid
SMILESCC.CNCC(O)C(Cc1ccccc1)NC(=O)S
InChIInChI=1S/C12H18N2O2S.C2H6/c1-13-8-11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-2/h2-6,10-11,13,15H,7-8H2,1H3,(H2,14,16,17);1-2H3
InChIKeyLIIBRVNKVBRRIP-UHFFFAOYSA-N
MW284.43 g/mol
LogP1.84
Rot. Bonds6

About ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid

ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid (PubChem CID 143203127) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid.

Molecular Properties

Compound Nameethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid
PubChem CID143203127
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Nameethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid
SMILESCC.CNCC(O)C(Cc1ccccc1)NC(=O)S
InChIInChI=1S/C12H18N2O2S.C2H6/c1-13-8-11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-2/h2-6,10-11,13,15H,7-8H2,1H3,(H2,14,16,17);1-2H3
InChIKeyLIIBRVNKVBRRIP-UHFFFAOYSA-N
XLogP1.84
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 20638367
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
3-[3-hydroxy-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-1-methyl-1-phenylurea
CID 67677545
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 70051236

Frequently Asked Questions

What is the IUPAC name of ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid?
The IUPAC name of ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid (CID 143203127) is ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid.
What is the SMILES notation for ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid?
The canonical SMILES for ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid is CC.CNCC(O)C(Cc1ccccc1)NC(=O)S.
What is the InChIKey of ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid?
The InChIKey is LIIBRVNKVBRRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.C2H6/c1-13-8-11(15)10(14-12(16)17)7-9-5-3-2-4-6-9;1-2/h2-6,10-11,13,15H,7-8H2,1H3,(H2,14,16,17);1-2H3.
What are the key properties of ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid?
ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid has a molecular weight of 284.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid is sourced from PubChem (CID 143203127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).