(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine

C17H24N2O2S — CID 143772121

IUPAC(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine
SMILESC=Nc1ccccc1SCNC.CC(=O)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H12N2S.C8H12O2/c1-10-7-12-9-6-4-3-5-8(9)11-2;1-5(7(3)9)6(2)8(4)10/h3-6,10H,2,7H2,1H3;1-4H3/b;6-5-
InChIKeyQYGBLBVNYHFDCU-JXGYXAOLSA-N
MW320.46 g/mol
LogP3.79
Rot. Bonds6

About (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine

(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine (PubChem CID 143772121) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine.

Molecular Properties

Compound Name(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine
PubChem CID143772121
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine
SMILESC=Nc1ccccc1SCNC.CC(=O)/C(C)=C(/C)C(C)=O
InChIInChI=1S/C9H12N2S.C8H12O2/c1-10-7-12-9-6-4-3-5-8(9)11-2;1-5(7(3)9)6(2)8(4)10/h3-6,10H,2,7H2,1H3;1-4H3/b;6-5-
InChIKeyQYGBLBVNYHFDCU-JXGYXAOLSA-N
XLogP3.79
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-hydroxy-1-[[2-(methylideneamino)phenyl]sulfanylmethylamino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 174004697
2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine
CID 145376091
N-[2-(methylideneamino)phenyl]acetamide
CID 134593356
S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate
CID 142992117
1-[2-(ethylamino)-3-(methylideneamino)phenyl]ethanone
CID 143203841
(Z)-4-hydroxy-3-[(2-methylsulfanylphenyl)diazenyl]pent-3-en-2-one
CID 137079358
1-[2-(methylideneamino)phenyl]ethanimine
CID 89114135
(2-acetylphenyl) thiocyanate
CID 12607081
3-(methylamino)-2-phenylpropanoic acid;hydrochloride
CID 134828159
methyl 3-(2-methylphenyl)iminobutanoate
CID 54292999
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
ethylbenzene;N-(2-prop-1-en-2-ylphenyl)methanimine
CID 144705289

Frequently Asked Questions

What is the IUPAC name of (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine?
The IUPAC name of (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine (CID 143772121) is (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine.
What is the SMILES notation for (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine?
The canonical SMILES for (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine is C=Nc1ccccc1SCNC.CC(=O)/C(C)=C(/C)C(C)=O.
What is the InChIKey of (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine?
The InChIKey is QYGBLBVNYHFDCU-JXGYXAOLSA-N. The full InChI is InChI=1S/C9H12N2S.C8H12O2/c1-10-7-12-9-6-4-3-5-8(9)11-2;1-5(7(3)9)6(2)8(4)10/h3-6,10H,2,7H2,1H3;1-4H3/b;6-5-.
What are the key properties of (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine?
(Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine has a molecular weight of 320.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,4-dimethylhex-3-ene-2,5-dione;N-methyl-1-[2-(methylideneamino)phenyl]sulfanylmethanamine is sourced from PubChem (CID 143772121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).