2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid

C17H31N3O3S — CID 143625603

IUPAC2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
SMILESCC1CCCN1C(=O)CN.CCCCC/C=C\C(NC=O)C(=O)S
InChIInChI=1S/C10H17NO2S.C7H14N2O/c1-2-3-4-5-6-7-9(10(13)14)11-8-12;1-6-3-2-4-9(6)7(10)5-8/h6-9H,2-5H2,1H3,(H,11,12)(H,13,14);6H,2-5,8H2,1H3/b7-6-;
InChIKeyIEEIWECPUBSMMH-NAFXZHHSSA-N
MW357.52 g/mol
LogP1.65
Rot. Bonds9

About 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid

2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid (PubChem CID 143625603) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid.

Molecular Properties

Compound Name2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
PubChem CID143625603
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC Name2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid
SMILESCC1CCCN1C(=O)CN.CCCCC/C=C\C(NC=O)C(=O)S
InChIInChI=1S/C10H17NO2S.C7H14N2O/c1-2-3-4-5-6-7-9(10(13)14)11-8-12;1-6-3-2-4-9(6)7(10)5-8/h6-9H,2-5H2,1H3,(H,11,12)(H,13,14);6H,2-5,8H2,1H3/b7-6-;
InChIKeyIEEIWECPUBSMMH-NAFXZHHSSA-N
XLogP1.65
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;4,4-difluoro-2-formamido-3-methylbutanethioic S-acid
CID 143818405
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
acetic acid;ethane;1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]urea;N-[(Z)-3-methyldec-4-en-2-yl]formamide
CID 143056062
2-amino-1-(2-methylazetidin-1-yl)ethanone
CID 67101715
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984
ethane;formic acid;2-(2-methoxy-3,3-dimethylbutyl)-3H-thieno[2,3-d][1,2]thiazole;N-[(Z)-3-methyldec-4-en-2-yl]formamide;N-[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]formamide
CID 143354725
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2-formamido-3-methyldec-4-enoic acid;methane;(5E,6E)-5-prop-2-enylidene-6-propylidenepiperazine-2,3-dione
CID 143602471
hexane;1-propanoylpyrrolidine-2-carboxamide
CID 145081493
ethyl formate;N-[(2S)-2-[(Z)-9-(2-methylpyrrolidin-1-yl)-9-oxonon-1-enyl]cyclopropyl]formamide
CID 143402766
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl (E)-2-formamidohept-3-enoate
CID 19764893
acetylene;2,2-dimethylbutane;formamide;N-[(2S)-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]formamide
CID 142833404

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid?
The IUPAC name of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid (CID 143625603) is 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid.
What is the SMILES notation for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid?
The canonical SMILES for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid is CC1CCCN1C(=O)CN.CCCCC/C=C\C(NC=O)C(=O)S.
What is the InChIKey of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid?
The InChIKey is IEEIWECPUBSMMH-NAFXZHHSSA-N. The full InChI is InChI=1S/C10H17NO2S.C7H14N2O/c1-2-3-4-5-6-7-9(10(13)14)11-8-12;1-6-3-2-4-9(6)7(10)5-8/h6-9H,2-5H2,1H3,(H,11,12)(H,13,14);6H,2-5,8H2,1H3/b7-6-;.
What are the key properties of 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid?
2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid has a molecular weight of 357.52 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-methylpyrrolidin-1-yl)ethanone;(Z)-2-formamidonon-3-enethioic S-acid is sourced from PubChem (CID 143625603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).