methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate

C9H14N4S2 — CID 135697225

IUPACmethyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate
SMILESCCCc1ncc(/C=N/NC(=S)SC)[nH]1
InChIInChI=1S/C9H14N4S2/c1-3-4-8-10-5-7(12-8)6-11-13-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,10,12)(H,13,14)/b11-6+
InChIKeyZERHGAZTVAVLAD-IZZDOVSWSA-N
MW242.37 g/mol
LogP1.93
Rot. Bonds4

About methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate

methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate (PubChem CID 135697225) has the molecular formula C9H14N4S2 and a molecular weight of 242.37 g/mol. Its IUPAC name is methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate
PubChem CID135697225
Molecular FormulaC9H14N4S2
Molecular Weight242.37 g/mol
Exact Mass242.07
IUPAC Namemethyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate
SMILESCCCc1ncc(/C=N/NC(=S)SC)[nH]1
InChIInChI=1S/C9H14N4S2/c1-3-4-8-10-5-7(12-8)6-11-13-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,10,12)(H,13,14)/b11-6+
InChIKeyZERHGAZTVAVLAD-IZZDOVSWSA-N
XLogP1.93
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate with MolForge

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Related Compounds

bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
copper;bis(methyl N-(benzylideneamino)carbamodithioate)
CID 50910613
methyl N-[(E)-furan-2-ylmethylideneamino]carbamodithioate
CID 6185558
cobalt(2+);[5-(hydroxymethyl)-2-methyl-4-[(methylsulfanylcarbothioylhydrazinylidene)methyl]-3-pyridinyl]oxidanium
CID 50911129
methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
CID 50912503
bis(methyl N-(propylideneamino)carbamodithioate);palladium
CID 50910049
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
CID 50910008
copper;bis(methyl N-(2-methylpropylideneamino)carbamodithioate)
CID 50918431
2-pentyl-1H-imidazole-5-carbaldehyde;hydrochloride
CID 88919910

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate (CID 135697225) is methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate is CCCc1ncc(/C=N/NC(=S)SC)[nH]1.
What is the InChIKey of methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate?
The InChIKey is ZERHGAZTVAVLAD-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H14N4S2/c1-3-4-8-10-5-7(12-8)6-11-13-9(14)15-2/h5-6H,3-4H2,1-2H3,(H,10,12)(H,13,14)/b11-6+.
What are the key properties of methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate?
methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate has a molecular weight of 242.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2-propyl-1H-imidazol-5-yl)methylideneamino]carbamodithioate is sourced from PubChem (CID 135697225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).