3-butyl-2-imino-1,3-thiazolidin-4-one

C7H12N2OS — CID 83617462

IUPAC3-butyl-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1CCCC
InChIInChI=1S/C7H12N2OS/c1-2-3-4-9-6(10)5-11-7(9)8/h8H,2-5H2,1H3/b8-7-
InChIKeyZXHXTYROGQCFQK-FPLPWBNLSA-N
MW172.25 g/mol
LogP1.30
Rot. Bonds3

About 3-butyl-2-imino-1,3-thiazolidin-4-one

3-butyl-2-imino-1,3-thiazolidin-4-one (PubChem CID 83617462) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-butyl-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butyl-2-imino-1,3-thiazolidin-4-one
PubChem CID83617462
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-butyl-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1CCCC
InChIInChI=1S/C7H12N2OS/c1-2-3-4-9-6(10)5-11-7(9)8/h8H,2-5H2,1H3/b8-7-
InChIKeyZXHXTYROGQCFQK-FPLPWBNLSA-N
XLogP1.30
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
2-Imino-3-methyl-1,3-thiazolidin-4-one
CID 12578824
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
3-Ethyl-2-imino-1,3-thiazolidin-4-one
CID 20489631
2-(2-imino-1,3-thiazolidin-3-yl)-N,N-dimethylacetamide
CID 167458233
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
1-(2-Imino-1,3-thiazinan-3-yl)ethanone
CID 21721075
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420
3-Acetyl-2-imino-1,3-thiazolidin-3-ium-3-carbonitrile
CID 45086489
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916
(2-Oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
CID 60721985

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-butyl-2-imino-1,3-thiazolidin-4-one (CID 83617462) is 3-butyl-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butyl-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butyl-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1CCCC.
What is the InChIKey of 3-butyl-2-imino-1,3-thiazolidin-4-one?
The InChIKey is ZXHXTYROGQCFQK-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-2-3-4-9-6(10)5-11-7(9)8/h8H,2-5H2,1H3/b8-7-.
What are the key properties of 3-butyl-2-imino-1,3-thiazolidin-4-one?
3-butyl-2-imino-1,3-thiazolidin-4-one has a molecular weight of 172.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 83617462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).