3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide

C10H18N4O4S2 — CID 87845320

IUPAC3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide
SMILESCCN(NC(=O)C(CS)C(N)=O)C(=O)C(CS)C(N)=O
InChIInChI=1S/C10H18N4O4S2/c1-2-14(10(18)6(4-20)8(12)16)13-9(17)5(3-19)7(11)15/h5-6,19-20H,2-4H2,1H3,(H2,11,15)(H2,12,16)(H,13,17)
InChIKeyQJSHYSSTEMYBRA-UHFFFAOYSA-N
MW322.41 g/mol
LogP-2.07
Rot. Bonds7

About 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide

3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide (PubChem CID 87845320) has the molecular formula C10H18N4O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide.

Molecular Properties

Compound Name3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide
PubChem CID87845320
Molecular FormulaC10H18N4O4S2
Molecular Weight322.41 g/mol
Exact Mass322.08
IUPAC Name3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide
SMILESCCN(NC(=O)C(CS)C(N)=O)C(=O)C(CS)C(N)=O
InChIInChI=1S/C10H18N4O4S2/c1-2-14(10(18)6(4-20)8(12)16)13-9(17)5(3-19)7(11)15/h5-6,19-20H,2-4H2,1H3,(H2,11,15)(H2,12,16)(H,13,17)
InChIKeyQJSHYSSTEMYBRA-UHFFFAOYSA-N
XLogP-2.07
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(hydrazinecarbonyl)butanamide
CID 119096402
2-sulfanyl-N-(sulfanylmethyl)pentanamide
CID 86074625
N-(1-amino-1-oxopropan-2-yl)-2-methyl-3-sulfanylpropanamide
CID 176992458
2-sulfanyl-N-(sulfanylmethyl)butanamide
CID 86074601
N,N-diethyl-2-hydroxy-3-sulfanylpropanamide
CID 86078182
3-(3-ethylpentan-2-ylamino)-2-methylpropanamide
CID 63839004
2-butylpropanediamide
CID 2317243
2-amino-N-(1-amino-1-oxo-4-sulfanylbutan-2-yl)-4-sulfanylbutanamide
CID 118120024
(2R)-2-amino-N-ethyl-3-sulfanylpropanamide;hydrochloride
CID 139691176
3-ethyl-2-(methylamino)pentanamide
CID 61318910
2-sulfanylbutanehydrazide
CID 63590292
1-(carbamothioylamino)-1-ethylthiourea
CID 174746533

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide?
The IUPAC name of 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide (CID 87845320) is 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide.
What is the SMILES notation for 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide?
The canonical SMILES for 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide is CCN(NC(=O)C(CS)C(N)=O)C(=O)C(CS)C(N)=O.
What is the InChIKey of 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide?
The InChIKey is QJSHYSSTEMYBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S2/c1-2-14(10(18)6(4-20)8(12)16)13-9(17)5(3-19)7(11)15/h5-6,19-20H,2-4H2,1H3,(H2,11,15)(H2,12,16)(H,13,17).
What are the key properties of 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide?
3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide has a molecular weight of 322.41 g/mol, XLogP of -2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]-2-ethylhydrazinyl]-3-oxo-2-(sulfanylmethyl)propanamide is sourced from PubChem (CID 87845320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).