methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine

C9H19NS2 — CID 144525685

IUPACmethanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
SMILESC=NC(=C)/C(C)=C\C.CS.CS
InChIInChI=1S/C7H11N.2CH4S/c1-5-6(2)7(3)8-4;2*1-2/h5H,3-4H2,1-2H3;2*2H,1H3/b6-5-;;
InChIKeyVPBAVLQXBFWDBD-XNOMRPDFSA-N
MW205.39 g/mol
LogP3.26
Rot. Bonds2

About methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine

methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine (PubChem CID 144525685) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine.

Molecular Properties

Compound Namemethanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
PubChem CID144525685
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Namemethanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
SMILESC=NC(=C)/C(C)=C\C.CS.CS
InChIInChI=1S/C7H11N.2CH4S/c1-5-6(2)7(3)8-4;2*1-2/h5H,3-4H2,1-2H3;2*2H,1H3/b6-5-;;
InChIKeyVPBAVLQXBFWDBD-XNOMRPDFSA-N
XLogP3.26
TPSA12.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237245
(1E,3Z)-3-ethenyl-2-(methylideneamino)hexa-1,3,5-triene-1-thiol
CID 143237246

Frequently Asked Questions

What is the IUPAC name of methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine?
The IUPAC name of methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine (CID 144525685) is methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine.
What is the SMILES notation for methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine?
The canonical SMILES for methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine is C=NC(=C)/C(C)=C\C.CS.CS.
What is the InChIKey of methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine?
The InChIKey is VPBAVLQXBFWDBD-XNOMRPDFSA-N. The full InChI is InChI=1S/C7H11N.2CH4S/c1-5-6(2)7(3)8-4;2*1-2/h5H,3-4H2,1-2H3;2*2H,1H3/b6-5-;;.
What are the key properties of methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine?
methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine has a molecular weight of 205.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine is sourced from PubChem (CID 144525685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).