3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol

C21H45N3S2 — CID 19981723

IUPAC3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol
SMILESCCCCSC(C)(C)CNCCNC(CN1CCC(C)CC1)C(C)(C)S
InChIInChI=1S/C21H45N3S2/c1-7-8-15-26-20(3,4)17-22-11-12-23-19(21(5,6)25)16-24-13-9-18(2)10-14-24/h18-19,22-23,25H,7-17H2,1-6H3
InChIKeyAYGDQGRVCNXJNT-UHFFFAOYSA-N
MW403.75 g/mol
LogP4.29
Rot. Bonds13

About 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol

3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol (PubChem CID 19981723) has the molecular formula C21H45N3S2 and a molecular weight of 403.75 g/mol. Its IUPAC name is 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol.

Molecular Properties

Compound Name3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol
PubChem CID19981723
Molecular FormulaC21H45N3S2
Molecular Weight403.75 g/mol
Exact Mass403.31
IUPAC Name3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol
SMILESCCCCSC(C)(C)CNCCNC(CN1CCC(C)CC1)C(C)(C)S
InChIInChI=1S/C21H45N3S2/c1-7-8-15-26-20(3,4)17-22-11-12-23-19(21(5,6)25)16-24-13-9-18(2)10-14-24/h18-19,22-23,25H,7-17H2,1-6H3
InChIKeyAYGDQGRVCNXJNT-UHFFFAOYSA-N
XLogP4.29
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol?
The IUPAC name of 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol (CID 19981723) is 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol.
What is the SMILES notation for 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol?
The canonical SMILES for 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol is CCCCSC(C)(C)CNCCNC(CN1CCC(C)CC1)C(C)(C)S.
What is the InChIKey of 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol?
The InChIKey is AYGDQGRVCNXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N3S2/c1-7-8-15-26-20(3,4)17-22-11-12-23-19(21(5,6)25)16-24-13-9-18(2)10-14-24/h18-19,22-23,25H,7-17H2,1-6H3.
What are the key properties of 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol?
3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol has a molecular weight of 403.75 g/mol, XLogP of 4.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-butylsulfanyl-2-methylpropyl)amino]ethylamino]-2-methyl-4-(4-methylpiperidin-1-yl)butane-2-thiol is sourced from PubChem (CID 19981723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).