N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide

C9H18N2O2S — CID 81047055

IUPACN'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
SMILESCCC/C(N)=N\CC1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-2-4-9(10)11-7-8-5-3-6-14(8,12)13/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyBISJRESHTQJOSU-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.72
Rot. Bonds4

About N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide

N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide (PubChem CID 81047055) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide.

Molecular Properties

Compound NameN'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
PubChem CID81047055
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC NameN'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
SMILESCCC/C(N)=N\CC1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-2-4-9(10)11-7-8-5-3-6-14(8,12)13/h8H,2-7H2,1H3,(H2,10,11)
InChIKeyBISJRESHTQJOSU-UHFFFAOYSA-N
XLogP0.72
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
CID 99629255
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
N'-[(2-methylcyclohexyl)methyl]butanimidamide
CID 63176610
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
(3S)-N'-[[(2R)-1,1-dioxothian-2-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 99853971
methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate
CID 81039417
1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 104887521
2-amino-3-(1,1-dioxothiolan-2-yl)propanamide
CID 165485039
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195

Frequently Asked Questions

What is the IUPAC name of N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide?
The IUPAC name of N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide (CID 81047055) is N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide.
What is the SMILES notation for N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide?
The canonical SMILES for N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide is CCC/C(N)=N\CC1CCCS1(=O)=O.
What is the InChIKey of N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide?
The InChIKey is BISJRESHTQJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-4-9(10)11-7-8-5-3-6-14(8,12)13/h8H,2-7H2,1H3,(H2,10,11).
What are the key properties of N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide?
N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide has a molecular weight of 218.32 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide is sourced from PubChem (CID 81047055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).