3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride

C7H7Cl2N3S — CID 173494575

IUPAC3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(C#N)=C(Cl)NC(=C)SC
InChIInChI=1S/C7H7Cl2N3S/c1-4(13-2)12-7(9)5(3-10)6(8)11/h11-12H,1H2,2H3/b7-5?,11-6-
InChIKeyIYWNNKZUZPNMFY-RWNGDKCPSA-N
MW236.13 g/mol
LogP2.60
Rot. Bonds4

About 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride

3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride (PubChem CID 173494575) has the molecular formula C7H7Cl2N3S and a molecular weight of 236.13 g/mol. Its IUPAC name is 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride
PubChem CID173494575
Molecular FormulaC7H7Cl2N3S
Molecular Weight236.13 g/mol
Exact Mass234.97
IUPAC Name3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(C#N)=C(Cl)NC(=C)SC
InChIInChI=1S/C7H7Cl2N3S/c1-4(13-2)12-7(9)5(3-10)6(8)11/h11-12H,1H2,2H3/b7-5?,11-6-
InChIKeyIYWNNKZUZPNMFY-RWNGDKCPSA-N
XLogP2.60
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride?
The IUPAC name of 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride (CID 173494575) is 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride.
What is the SMILES notation for 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride?
The canonical SMILES for 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride is [H]/N=C(\Cl)C(C#N)=C(Cl)NC(=C)SC.
What is the InChIKey of 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride?
The InChIKey is IYWNNKZUZPNMFY-RWNGDKCPSA-N. The full InChI is InChI=1S/C7H7Cl2N3S/c1-4(13-2)12-7(9)5(3-10)6(8)11/h11-12H,1H2,2H3/b7-5?,11-6-.
What are the key properties of 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride?
3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride has a molecular weight of 236.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 173494575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).