methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate

C6H13N3S — CID 176532183

IUPACmethyl N-[(E)-butan-2-ylideneamino]carbamimidothioate
SMILES[H]/N=C(/N/N=C(\C)CC)SC
InChIInChI=1S/C6H13N3S/c1-4-5(2)8-9-6(7)10-3/h4H2,1-3H3,(H2,7,9)/b8-5+
InChIKeyCYFYOLYEROCOQR-VMPITWQZSA-N
MW159.26 g/mol
LogP1.66
Rot. Bonds2

About methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate

methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate (PubChem CID 176532183) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(E)-butan-2-ylideneamino]carbamimidothioate
PubChem CID176532183
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Namemethyl N-[(E)-butan-2-ylideneamino]carbamimidothioate
SMILES[H]/N=C(/N/N=C(\C)CC)SC
InChIInChI=1S/C6H13N3S/c1-4-5(2)8-9-6(7)10-3/h4H2,1-3H3,(H2,7,9)/b8-5+
InChIKeyCYFYOLYEROCOQR-VMPITWQZSA-N
XLogP1.66
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate 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

methyl N-(butan-2-ylideneamino)carbamodithioate
CID 3501146
1-[(E)-butan-2-ylideneamino]-3-methylurea
CID 55220205
1-(butan-2-ylideneamino)-2-[(E)-butan-2-ylideneamino]guanidine;hydroiodide
CID 45048526
1-butan-2-ylideneguanidine
CID 161053722
acetohydrazide;butan-2-one;bis(N-[(Z)-butan-2-ylideneamino]acetamide)
CID 172928532
N-butan-2-ylidenehydroxylamine
CID 7292
[(E)-butan-2-ylideneamino] ethanimidate
CID 11587574
tert-butyl N-[(Z)-butan-2-ylideneamino]carbamate
CID 124927744
1-(butan-2-ylideneamino)-3-phenylurea
CID 904424
methyl N-nitrocarbamimidothioate
CID 135927615
methyl ethanimidothioate
CID 11063866
N-butan-2-ylidenehydroxylamine;vanadium
CID 162258260

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate?
The IUPAC name of methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate (CID 176532183) is methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate?
The canonical SMILES for methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate is [H]/N=C(/N/N=C(\C)CC)SC.
What is the InChIKey of methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate?
The InChIKey is CYFYOLYEROCOQR-VMPITWQZSA-N. The full InChI is InChI=1S/C6H13N3S/c1-4-5(2)8-9-6(7)10-3/h4H2,1-3H3,(H2,7,9)/b8-5+.
What are the key properties of methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate?
methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate has a molecular weight of 159.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-butan-2-ylideneamino]carbamimidothioate is sourced from PubChem (CID 176532183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).