(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol

C12H21NS — CID 146429775

IUPAC(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol
SMILESC=CCN(C)/C(=C(/C)C=C)C(C)(C)S
InChIInChI=1S/C12H21NS/c1-7-9-13(6)11(10(3)8-2)12(4,5)14/h7-8,14H,1-2,9H2,3-6H3/b11-10-
InChIKeyNGYPTRTYPVVUSH-KHPPLWFESA-N
MW211.37 g/mol
LogP3.27
Rot. Bonds5

About (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol

(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol (PubChem CID 146429775) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol.

Molecular Properties

Compound Name(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol
PubChem CID146429775
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol
SMILESC=CCN(C)/C(=C(/C)C=C)C(C)(C)S
InChIInChI=1S/C12H21NS/c1-7-9-13(6)11(10(3)8-2)12(4,5)14/h7-8,14H,1-2,9H2,3-6H3/b11-10-
InChIKeyNGYPTRTYPVVUSH-KHPPLWFESA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(diethylamino)fulvene
CID 129655938
Diisopropylaminofulvene
CID 129814678
(2Z)-N,N-diethyl-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienethioamide
CID 134921867
6-ethyl-3,5-dimethyl-1-propyl-2H-pyridine
CID 53856706
1,3-Diethyl-4,6-dimethylpyridine-2-thione
CID 87662278
(Z)-N-methyl-3-methylidene-N-[(3Z)-penta-1,3-dien-2-yl]hex-4-en-1-amine
CID 118973877
N,2-dimethyl-N-propylocta-2,5,7-trien-3-amine
CID 123415629
N,N-diethyl-5-methylhexa-1,3,5-trien-2-amine
CID 123425497
N-but-2-en-2-yl-N-methyl-2-methylidenehex-3-en-1-amine
CID 123609349
N,3,6-trimethyl-N-(5-methyl-4-methylidenehepta-2,5-dienyl)octa-1,3,6-trien-2-amine
CID 123643388
N-(2,3-dimethylpenta-1,3-dienyl)-N-ethyl-3-(2-methylprop-1-enyl)hexa-1,3,5-trien-2-amine
CID 123670854
N-ethyl-N,3,5-trimethylnona-3,5-dien-4-amine
CID 123683477

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol?
The IUPAC name of (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol (CID 146429775) is (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol.
What is the SMILES notation for (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol?
The canonical SMILES for (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol is C=CCN(C)/C(=C(/C)C=C)C(C)(C)S.
What is the InChIKey of (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol?
The InChIKey is NGYPTRTYPVVUSH-KHPPLWFESA-N. The full InChI is InChI=1S/C12H21NS/c1-7-9-13(6)11(10(3)8-2)12(4,5)14/h7-8,14H,1-2,9H2,3-6H3/b11-10-.
What are the key properties of (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol?
(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol has a molecular weight of 211.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol is sourced from PubChem (CID 146429775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).