(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate

C17H21NS2 — CID 143271106

IUPAC(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate
SMILESC=C=C(C)CCC(C)(/C=N/C)SC(=S)c1ccccc1
InChIInChI=1S/C17H21NS2/c1-5-14(2)11-12-17(3,13-18-4)20-16(19)15-9-7-6-8-10-15/h6-10,13H,1,11-12H2,2-4H3/b18-13+
InChIKeyKEICLWISJYEWTG-QGOAFFKASA-N
MW303.50 g/mol
LogP5.07
Rot. Bonds6

About (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate

(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate (PubChem CID 143271106) has the molecular formula C17H21NS2 and a molecular weight of 303.50 g/mol. Its IUPAC name is (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate.

Molecular Properties

Compound Name(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate
PubChem CID143271106
Molecular FormulaC17H21NS2
Molecular Weight303.50 g/mol
Exact Mass303.11
IUPAC Name(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate
SMILESC=C=C(C)CCC(C)(/C=N/C)SC(=S)c1ccccc1
InChIInChI=1S/C17H21NS2/c1-5-14(2)11-12-17(3,13-18-4)20-16(19)15-9-7-6-8-10-15/h6-10,13H,1,11-12H2,2-4H3/b18-13+
InChIKeyKEICLWISJYEWTG-QGOAFFKASA-N
XLogP5.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trimethylbutan-2-yl benzenecarbodithioate
CID 59257508
2-cyanopentan-2-yl benzenecarbodithioate;ethane;formic acid
CID 144844918
[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
2-phenylpropan-2-yl 4-benzoylbenzenecarbodithioate
CID 59819125
fluoro 2-(benzenecarbonothioylsulfanyl)-2-methylpropanoate
CID 144720077
ethyl benzenecarbodithioate
CID 578579
ethane;methyl benzenecarbodithioate
CID 144606812
S-(benzenecarbonothioyl) ethanethioate
CID 12719718
1-cyanoethyl benzenecarbodithioate
CID 59751186
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate?
The IUPAC name of (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate (CID 143271106) is (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate.
What is the SMILES notation for (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate?
The canonical SMILES for (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate is C=C=C(C)CCC(C)(/C=N/C)SC(=S)c1ccccc1.
What is the InChIKey of (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate?
The InChIKey is KEICLWISJYEWTG-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NS2/c1-5-14(2)11-12-17(3,13-18-4)20-16(19)15-9-7-6-8-10-15/h6-10,13H,1,11-12H2,2-4H3/b18-13+.
What are the key properties of (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate?
(2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate has a molecular weight of 303.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-methyliminohepta-5,6-dien-2-yl) benzenecarbodithioate is sourced from PubChem (CID 143271106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).