(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine

C8H11NS2 — CID 6432555

IUPAC(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine
SMILESC/N=C(C)/C=C1\SSC=C1C
InChIInChI=1S/C8H11NS2/c1-6-5-10-11-8(6)4-7(2)9-3/h4-5H,1-3H3/b8-4-,9-7+
InChIKeyLXSRNTNRZZPIAC-FBFSCSHHSA-N
MW185.32 g/mol
LogP3.26
Rot. Bonds1

About (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine

(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine (PubChem CID 6432555) has the molecular formula C8H11NS2 and a molecular weight of 185.32 g/mol. Its IUPAC name is (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine.

Molecular Properties

Compound Name(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine
PubChem CID6432555
Molecular FormulaC8H11NS2
Molecular Weight185.32 g/mol
Exact Mass185.03
IUPAC Name(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine
SMILESC/N=C(C)/C=C1\SSC=C1C
InChIInChI=1S/C8H11NS2/c1-6-5-10-11-8(6)4-7(2)9-3/h4-5H,1-3H3/b8-4-,9-7+
InChIKeyLXSRNTNRZZPIAC-FBFSCSHHSA-N
XLogP3.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine?
The IUPAC name of (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine (CID 6432555) is (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine.
What is the SMILES notation for (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine?
The canonical SMILES for (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine is C/N=C(C)/C=C1\SSC=C1C.
What is the InChIKey of (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine?
The InChIKey is LXSRNTNRZZPIAC-FBFSCSHHSA-N. The full InChI is InChI=1S/C8H11NS2/c1-6-5-10-11-8(6)4-7(2)9-3/h4-5H,1-3H3/b8-4-,9-7+.
What are the key properties of (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine?
(1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine has a molecular weight of 185.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-methyl-1-(4-methyldithiol-3-ylidene)propan-2-imine is sourced from PubChem (CID 6432555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).