methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate

C6H9ClN2S — CID 142210077

IUPACmethyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate
SMILESC=N/C(=N\C(Cl)=C/C)SC
InChIInChI=1S/C6H9ClN2S/c1-4-5(7)9-6(8-2)10-3/h4H,2H2,1,3H3/b5-4-,9-6+
InChIKeyAHTPLBFXGSLVJA-KMOPYBJPSA-N
MW176.67 g/mol
LogP2.51
Rot. Bonds1

About methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate

methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate (PubChem CID 142210077) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate
PubChem CID142210077
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC Namemethyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate
SMILESC=N/C(=N\C(Cl)=C/C)SC
InChIInChI=1S/C6H9ClN2S/c1-4-5(7)9-6(8-2)10-3/h4H,2H2,1,3H3/b5-4-,9-6+
InChIKeyAHTPLBFXGSLVJA-KMOPYBJPSA-N
XLogP2.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-(dimethylamino)-N-methylidenecarbamimidothioate
CID 126629611
N'-[(Z)-1-chloroprop-1-enyl]-2,2,2-trifluoroethanimidamide
CID 134987450
ethyl (2Z)-2-[(E)-1-chloroprop-1-enyl]imino-2-(methylideneamino)acetate
CID 166481132
N-[(3Z)-2-chloropenta-1,3-dien-3-yl]methanimine
CID 154656713
N-[(1E,3E)-1-chloro-4-iodopenta-1,3-dienyl]methanimine
CID 167167541
N-[(1E,3E)-1-chloro-5,5,5-trifluoro-4-methylpenta-1,3-dienyl]methanimine
CID 126510662
(1Z,3E)-1-chloro-2-fluoro-1-(methylideneamino)penta-1,3-dien-3-amine
CID 129096112
N-[(E)-but-2-en-2-yl]methanimine;ethane
CID 145473397
(3Z,5Z)-4-chloro-3-methylsulfanylhepta-1,3,5-triene
CID 143094066
N-[(1E,3Z)-1-fluoro-3-methylpenta-1,3-dienyl]methanimine
CID 154931880
1,1-dichloroprop-1-ene
CID 157073234
N-[(1Z,3Z)-1-chloro-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
CID 162583769

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate?
The IUPAC name of methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate (CID 142210077) is methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate?
The canonical SMILES for methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate is C=N/C(=N\C(Cl)=C/C)SC.
What is the InChIKey of methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate?
The InChIKey is AHTPLBFXGSLVJA-KMOPYBJPSA-N. The full InChI is InChI=1S/C6H9ClN2S/c1-4-5(7)9-6(8-2)10-3/h4H,2H2,1,3H3/b5-4-,9-6+.
What are the key properties of methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate?
methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate has a molecular weight of 176.67 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-1-chloroprop-1-enyl]-N-methylidenecarbamimidothioate is sourced from PubChem (CID 142210077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).