3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol

C19H42N4S — CID 101365164

IUPAC3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol
SMILESCCN(CC)CCN(CC/N=C(\C)C(C)(C)S)CCN(CC)CC
InChIInChI=1S/C19H42N4S/c1-8-21(9-2)14-16-23(17-15-22(10-3)11-4)13-12-20-18(5)19(6,7)24/h24H,8-17H2,1-7H3/b20-18+
InChIKeyXVBDTHJRXGPJKN-CZIZESTLSA-N
MW358.64 g/mol
LogP3.14
Rot. Bonds14

About 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol

3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol (PubChem CID 101365164) has the molecular formula C19H42N4S and a molecular weight of 358.64 g/mol. Its IUPAC name is 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol.

Molecular Properties

Compound Name3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol
PubChem CID101365164
Molecular FormulaC19H42N4S
Molecular Weight358.64 g/mol
Exact Mass358.31
IUPAC Name3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol
SMILESCCN(CC)CCN(CC/N=C(\C)C(C)(C)S)CCN(CC)CC
InChIInChI=1S/C19H42N4S/c1-8-21(9-2)14-16-23(17-15-22(10-3)11-4)13-12-20-18(5)19(6,7)24/h24H,8-17H2,1-7H3/b20-18+
InChIKeyXVBDTHJRXGPJKN-CZIZESTLSA-N
XLogP3.14
TPSA22.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol?
The IUPAC name of 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol (CID 101365164) is 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol.
What is the SMILES notation for 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol?
The canonical SMILES for 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol is CCN(CC)CCN(CC/N=C(\C)C(C)(C)S)CCN(CC)CC.
What is the InChIKey of 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol?
The InChIKey is XVBDTHJRXGPJKN-CZIZESTLSA-N. The full InChI is InChI=1S/C19H42N4S/c1-8-21(9-2)14-16-23(17-15-22(10-3)11-4)13-12-20-18(5)19(6,7)24/h24H,8-17H2,1-7H3/b20-18+.
What are the key properties of 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol?
3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol has a molecular weight of 358.64 g/mol, XLogP of 3.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[2-(diethylamino)ethyl]amino]ethylimino]-2-methylbutane-2-thiol is sourced from PubChem (CID 101365164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).