[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione

C17H22N2S — CID 70700172

IUPAC[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione
SMILESCN(C)C1(N(C)C)C=CC(C(=S)c2ccccc2)=CC1
InChIInChI=1S/C17H22N2S/c1-18(2)17(19(3)4)12-10-15(11-13-17)16(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyZFVFSHAVIGMBHF-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.11
Rot. Bonds4

About [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione

[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione (PubChem CID 70700172) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione.

Molecular Properties

Compound Name[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione
PubChem CID70700172
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione
SMILESCN(C)C1(N(C)C)C=CC(C(=S)c2ccccc2)=CC1
InChIInChI=1S/C17H22N2S/c1-18(2)17(19(3)4)12-10-15(11-13-17)16(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyZFVFSHAVIGMBHF-UHFFFAOYSA-N
XLogP3.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70090183
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
cyclohexa-1,4-dien-1-yl(phenyl)methanethione
CID 91315085
hydrazine;O-methyl benzenecarbothioate
CID 157129425
N-[[4-methoxy-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-phenylmethylidene]hydroxylamine
CID 154244905
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
4-[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]but-3-en-2-one
CID 70260588
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
butanoic acid;(4,4-diaminocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 70545585

Frequently Asked Questions

What is the IUPAC name of [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione?
The IUPAC name of [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione (CID 70700172) is [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione.
What is the SMILES notation for [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione?
The canonical SMILES for [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione is CN(C)C1(N(C)C)C=CC(C(=S)c2ccccc2)=CC1.
What is the InChIKey of [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione?
The InChIKey is ZFVFSHAVIGMBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-18(2)17(19(3)4)12-10-15(11-13-17)16(20)14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione?
[4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione has a molecular weight of 286.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(dimethylamino)cyclohexa-1,5-dien-1-yl]-phenylmethanethione is sourced from PubChem (CID 70700172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).