(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane

C12H26N4O2S — CID 143879715

IUPAC(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.CC.NC(=O)[C@@H]1CCCN1C(=O)CNC(N)=S
InChIInChI=1S/C8H14N4O2S.2C2H6/c9-7(14)5-2-1-3-12(5)6(13)4-11-8(10)15;2*1-2/h5H,1-4H2,(H2,9,14)(H3,10,11,15);2*1-2H3/t5-;;/m0../s1
InChIKeyVZGSKDNVQZNYBZ-XRIGFGBMSA-N
MW290.43 g/mol
LogP0.35
Rot. Bonds3

About (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane

(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane (PubChem CID 143879715) has the molecular formula C12H26N4O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane
PubChem CID143879715
Molecular FormulaC12H26N4O2S
Molecular Weight290.43 g/mol
Exact Mass290.18
IUPAC Name(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane
SMILESCC.CC.NC(=O)[C@@H]1CCCN1C(=O)CNC(N)=S
InChIInChI=1S/C8H14N4O2S.2C2H6/c9-7(14)5-2-1-3-12(5)6(13)4-11-8(10)15;2*1-2/h5H,1-4H2,(H2,9,14)(H3,10,11,15);2*1-2H3/t5-;;/m0../s1
InChIKeyVZGSKDNVQZNYBZ-XRIGFGBMSA-N
XLogP0.35
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.35
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

(2S)-1-[2-[(2-methoxyacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 142833524
(2S)-1-(2-bromoacetyl)pyrrolidine-2-carboxamide
CID 11042691
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
(2S)-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide
CID 143684092
3-(2-carbamoylpyrrolidin-1-yl)-3-oxopropanoic acid
CID 62231270
(2S)-1-[2-[(2-cyclohexylacetyl)amino]acetyl]piperidine-2-carboxamide
CID 97315922
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 89120166
1-[2-(prop-2-enylamino)acetyl]pyrrolidine-2-carboxamide
CID 79285269
(2R)-1-(butylcarbamothioyl)pyrrolidine-2-carboxamide
CID 94171194
1-propanoylpiperidine-2-carboxamide
CID 60717244
(2S)-1-butanoylpyrrolidine-2-carboxamide;molecular hydrogen
CID 142833543

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane (CID 143879715) is (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane is CC.CC.NC(=O)[C@@H]1CCCN1C(=O)CNC(N)=S.
What is the InChIKey of (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is VZGSKDNVQZNYBZ-XRIGFGBMSA-N. The full InChI is InChI=1S/C8H14N4O2S.2C2H6/c9-7(14)5-2-1-3-12(5)6(13)4-11-8(10)15;2*1-2/h5H,1-4H2,(H2,9,14)(H3,10,11,15);2*1-2H3/t5-;;/m0../s1.
What are the key properties of (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane?
(2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 290.43 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(carbamothioylamino)acetyl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 143879715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).