(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid

C12H16N2O2S2 — CID 3037816

IUPAC(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
SMILESCCSC[C@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S2/c1-2-18-8-10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyVXBLCJFXZZAMPK-JTQLQIEISA-N
MW284.41 g/mol
LogP2.18
Rot. Bonds6

About (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid

(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid (PubChem CID 3037816) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
PubChem CID3037816
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
SMILESCCSC[C@H](NC(=S)Nc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S2/c1-2-18-8-10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKeyVXBLCJFXZZAMPK-JTQLQIEISA-N
XLogP2.18
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
3-ethylsulfanyl-2-(propanoylamino)propanoic acid
CID 87754591
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
CID 2784033
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350
N-(cyanomethyl)-3-phenyl-2-(phenylcarbamothioylamino)propanamide
CID 11724702
1-hexan-3-yl-3-phenylthiourea
CID 115596471
2-(phenylcarbamoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 143849736
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108

Frequently Asked Questions

What is the IUPAC name of (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid?
The IUPAC name of (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid (CID 3037816) is (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid.
What is the SMILES notation for (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid?
The canonical SMILES for (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid is CCSC[C@H](NC(=S)Nc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid?
The InChIKey is VXBLCJFXZZAMPK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-2-18-8-10(11(15)16)14-12(17)13-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1.
What are the key properties of (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid?
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid has a molecular weight of 284.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 3037816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).