but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate

C7H12N2O2S — CID 140521633

IUPACbut-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(/NC(=O)OCCC=C)SC
InChIInChI=1S/C7H12N2O2S/c1-3-4-5-11-7(10)9-6(8)12-2/h3H,1,4-5H2,2H3,(H2,8,9,10)
InChIKeyHISXZQODRLHPEF-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.59
Rot. Bonds3

About but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate

but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate (PubChem CID 140521633) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate.

Molecular Properties

Compound Namebut-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate
PubChem CID140521633
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Namebut-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate
SMILES[H]/N=C(/NC(=O)OCCC=C)SC
InChIInChI=1S/C7H12N2O2S/c1-3-4-5-11-7(10)9-6(8)12-2/h3H,1,4-5H2,2H3,(H2,8,9,10)
InChIKeyHISXZQODRLHPEF-UHFFFAOYSA-N
XLogP1.59
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-but-3-enoxycarbonylcarbamate
CID 15307637
but-3-enyl N-methylcarbamate;hept-1-ene
CID 157391424
2-(but-3-enoxycarbonylamino)acetic acid;2-methylpropane
CID 143807021
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
3-but-3-enoxy-3-oxopropanoic acid
CID 87604674
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
3-but-3-enoxy-2-methyl-3-oxopropanoic acid
CID 130296980
but-3-enyl N-(1,2-dihydropyridin-5-yl)carbamate
CID 163566468
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
but-3-enyl pentadecyl carbonate
CID 91692457
but-3-enyl 2-amino-3,3-dimethylbutanoate
CID 76657917
ethyl (prop-2-enoxycarbonylamino) carbonate
CID 101097920

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate?
The IUPAC name of but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate (CID 140521633) is but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate.
What is the SMILES notation for but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate?
The canonical SMILES for but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate is [H]/N=C(/NC(=O)OCCC=C)SC.
What is the InChIKey of but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate?
The InChIKey is HISXZQODRLHPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-3-4-5-11-7(10)9-6(8)12-2/h3H,1,4-5H2,2H3,(H2,8,9,10).
What are the key properties of but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate?
but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate has a molecular weight of 188.25 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-(C-methylsulfanylcarbonimidoyl)carbamate is sourced from PubChem (CID 140521633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).