2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol

C28H36N2S2 — CID 145436804

IUPAC2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)C(C)C)cc2)c2cc(S)ccc2S)cc1
InChIInChI=1S/C28H36N2S2/c1-6-29(7-2)23-13-9-21(10-14-23)28(26-19-25(31)17-18-27(26)32)22-11-15-24(16-12-22)30(8-3)20(4)5/h9-20,28,31-32H,6-8H2,1-5H3
InChIKeyPYMAKWCZZGZQPI-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.53
Rot. Bonds9

About 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol

2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol (PubChem CID 145436804) has the molecular formula C28H36N2S2 and a molecular weight of 464.74 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol
PubChem CID145436804
Molecular FormulaC28H36N2S2
Molecular Weight464.74 g/mol
Exact Mass464.23
IUPAC Name2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)C(C)C)cc2)c2cc(S)ccc2S)cc1
InChIInChI=1S/C28H36N2S2/c1-6-29(7-2)23-13-9-21(10-14-23)28(26-19-25(31)17-18-27(26)32)22-11-15-24(16-12-22)30(8-3)20(4)5/h9-20,28,31-32H,6-8H2,1-5H3
InChIKeyPYMAKWCZZGZQPI-UHFFFAOYSA-N
XLogP7.53
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)benzenethiol
CID 2758241
4-[bis[4-(diethylamino)phenyl]methyl]-N,N-diethyl-3-propan-2-yloxyaniline
CID 139618074
4-[(1R)-1-aminoethyl]-N-ethyl-N-propan-2-ylaniline
CID 78936154
N-ethyl-4-[1-(ethylamino)ethyl]-N-propan-2-ylaniline
CID 43284571
2-[[2-(diethylamino)-5-methylphenyl]-[4-(diethylamino)phenyl]methyl]-N,N-diethyl-4-methylaniline
CID 69278893
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[bis[4-(diethylamino)phenyl]methyl]-4-hydroxybenzenesulfonic acid
CID 168759811
4-[bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 91746104
N-ethyl-4-[1-(ethylamino)propyl]-N-propan-2-ylaniline
CID 114066010
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol?
The IUPAC name of 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol (CID 145436804) is 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol is CCN(CC)c1ccc(C(c2ccc(N(CC)C(C)C)cc2)c2cc(S)ccc2S)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol?
The InChIKey is PYMAKWCZZGZQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2S2/c1-6-29(7-2)23-13-9-21(10-14-23)28(26-19-25(31)17-18-27(26)32)22-11-15-24(16-12-22)30(8-3)20(4)5/h9-20,28,31-32H,6-8H2,1-5H3.
What are the key properties of 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol?
2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol has a molecular weight of 464.74 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]-[4-[ethyl(propan-2-yl)amino]phenyl]methyl]benzene-1,4-dithiol is sourced from PubChem (CID 145436804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).