methylcarbamic acid;3-sulfanyliminobutanenitrile

C6H11N3O2S — CID 163566397

IUPACmethylcarbamic acid;3-sulfanyliminobutanenitrile
SMILESCC(CC#N)=NS.CNC(=O)O
InChIInChI=1S/C4H6N2S.C2H5NO2/c1-4(6-7)2-3-5;1-3-2(4)5/h7H,2H2,1H3;3H,1H3,(H,4,5)
InChIKeyFVOIBLYHKZMPOD-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.09
Rot. Bonds1

About methylcarbamic acid;3-sulfanyliminobutanenitrile

methylcarbamic acid;3-sulfanyliminobutanenitrile (PubChem CID 163566397) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is methylcarbamic acid;3-sulfanyliminobutanenitrile.

Molecular Properties

Compound Namemethylcarbamic acid;3-sulfanyliminobutanenitrile
PubChem CID163566397
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Namemethylcarbamic acid;3-sulfanyliminobutanenitrile
SMILESCC(CC#N)=NS.CNC(=O)O
InChIInChI=1S/C4H6N2S.C2H5NO2/c1-4(6-7)2-3-5;1-3-2(4)5/h7H,2H2,1H3;3H,1H3,(H,4,5)
InChIKeyFVOIBLYHKZMPOD-UHFFFAOYSA-N
XLogP1.09
TPSA85.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methylcarbamic acid;3-sulfanyliminobutanenitrile 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

acetic acid;3-oxobutanenitrile
CID 172702854
3,5-dioxohexanenitrile
CID 14165401
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
sodium;hydride;3-oxobutanenitrile
CID 173052297
potassium;hydride;3-oxobutanenitrile
CID 173335106
methylcarbamic acid;methylimino(oxo)methane
CID 161055798
2-cyano-N-[(Z)-4-methylpentan-2-ylideneamino]acetamide
CID 6250271
N-(2-cyanoacetyl)-3-oxobutanamide
CID 12947122
methane;N-methylacetamide
CID 169425645
bis(N-methylacetamide);propan-2-one
CID 158104043
CID 159040973
CID 159040973
[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid
CID 151958239

Frequently Asked Questions

What is the IUPAC name of methylcarbamic acid;3-sulfanyliminobutanenitrile?
The IUPAC name of methylcarbamic acid;3-sulfanyliminobutanenitrile (CID 163566397) is methylcarbamic acid;3-sulfanyliminobutanenitrile.
What is the SMILES notation for methylcarbamic acid;3-sulfanyliminobutanenitrile?
The canonical SMILES for methylcarbamic acid;3-sulfanyliminobutanenitrile is CC(CC#N)=NS.CNC(=O)O.
What is the InChIKey of methylcarbamic acid;3-sulfanyliminobutanenitrile?
The InChIKey is FVOIBLYHKZMPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S.C2H5NO2/c1-4(6-7)2-3-5;1-3-2(4)5/h7H,2H2,1H3;3H,1H3,(H,4,5).
What are the key properties of methylcarbamic acid;3-sulfanyliminobutanenitrile?
methylcarbamic acid;3-sulfanyliminobutanenitrile has a molecular weight of 189.24 g/mol, XLogP of 1.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamic acid;3-sulfanyliminobutanenitrile is sourced from PubChem (CID 163566397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).