[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate

C13H19N3OS — CID 40712388

IUPAC[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C13H19N3OS/c1-10(16-12(17)9-18-13(14)15)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H3,14,15)(H,16,17)/t10-/m1/s1
InChIKeyGSGYBQPZCDWFJJ-SNVBAGLBSA-N
MW265.38 g/mol
LogP1.75
Rot. Bonds6

About [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate (PubChem CID 40712388) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
PubChem CID40712388
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N[C@H](C)CCc1ccccc1
InChIInChI=1S/C13H19N3OS/c1-10(16-12(17)9-18-13(14)15)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H3,14,15)(H,16,17)/t10-/m1/s1
InChIKeyGSGYBQPZCDWFJJ-SNVBAGLBSA-N
XLogP1.75
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-[[5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25361105
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
N-(2-amino-2-oxoethyl)-N'-(4-phenylbutan-2-yl)butanediamide
CID 51362452
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
(3S)-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 40591277

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate (CID 40712388) is [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N[C@H](C)CCc1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate?
The InChIKey is GSGYBQPZCDWFJJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10(16-12(17)9-18-13(14)15)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H3,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate?
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate has a molecular weight of 265.38 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate is sourced from PubChem (CID 40712388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).