[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate

C9H10N4OS2 — CID 168661430

IUPAC[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(CN)CC2=O)s1
InChIInChI=1S/C9H10N4OS2/c10-2-6-1-7(14)13(4-6)9-12-3-8(16-9)15-5-11/h3,6H,1-2,4,10H2
InChIKeyWPKTWPCGXARJHW-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.03
Rot. Bonds3

About [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate

[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate (PubChem CID 168661430) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate.

Molecular Properties

Compound Name[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
PubChem CID168661430
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC Name[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate
SMILESN#CSc1cnc(N2CC(CN)CC2=O)s1
InChIInChI=1S/C9H10N4OS2/c10-2-6-1-7(14)13(4-6)9-12-3-8(16-9)15-5-11/h3,6H,1-2,4,10H2
InChIKeyWPKTWPCGXARJHW-UHFFFAOYSA-N
XLogP1.03
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168661425
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 168661364
2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 168664283
ethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 168659314
4-(aminomethyl)-1-(5,6-diaminopyrimidin-4-yl)pyrrolidin-2-one
CID 168661037
1-(3-amino-5-chloro-2-pyridinyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168661138
4-(aminomethyl)-1-(6-bromo-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168661404
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
4-(aminomethyl)-1-(5-bromo-3,4-dimethyl-2-pyridinyl)pyrrolidin-2-one
CID 168659711
4-(aminomethyl)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168659187
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669022

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The IUPAC name of [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate (CID 168661430) is [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate.
What is the SMILES notation for [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The canonical SMILES for [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate is N#CSc1cnc(N2CC(CN)CC2=O)s1.
What is the InChIKey of [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
The InChIKey is WPKTWPCGXARJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c10-2-6-1-7(14)13(4-6)9-12-3-8(16-9)15-5-11/h3,6H,1-2,4,10H2.
What are the key properties of [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate?
[2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate has a molecular weight of 254.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-5-yl] thiocyanate is sourced from PubChem (CID 168661430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).