4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol

C18H40N4S2 — CID 88634048

IUPAC4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol
SMILESCCN(CC(NCCNCC(C)(C)S)C(C)(C)S)C1CCCCN1
InChIInChI=1S/C18H40N4S2/c1-6-22(16-9-7-8-10-21-16)13-15(18(4,5)24)20-12-11-19-14-17(2,3)23/h15-16,19-21,23-24H,6-14H2,1-5H3
InChIKeyYBARFDYYSMUDIT-UHFFFAOYSA-N
MW376.68 g/mol
LogP2.37
Rot. Bonds11

About 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol

4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol (PubChem CID 88634048) has the molecular formula C18H40N4S2 and a molecular weight of 376.68 g/mol. Its IUPAC name is 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol.

Molecular Properties

Compound Name4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol
PubChem CID88634048
Molecular FormulaC18H40N4S2
Molecular Weight376.68 g/mol
Exact Mass376.27
IUPAC Name4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol
SMILESCCN(CC(NCCNCC(C)(C)S)C(C)(C)S)C1CCCCN1
InChIInChI=1S/C18H40N4S2/c1-6-22(16-9-7-8-10-21-16)13-15(18(4,5)24)20-12-11-19-14-17(2,3)23/h15-16,19-21,23-24H,6-14H2,1-5H3
InChIKeyYBARFDYYSMUDIT-UHFFFAOYSA-N
XLogP2.37
TPSA39.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.68
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylazepan-2-amine
CID 174564826
2-methyl-1-(propylamino)propane-2-thiol
CID 118074642
1-cyclopentyl-3-methoxy-3-methyl-N-propylbutan-2-amine
CID 79196998
ethyl(piperidin-2-yl)carbamic acid
CID 175238283
2-(2-methylbutan-2-yl)piperidine
CID 118553273
N-ethyl-N-methylazetidin-2-amine
CID 123787719
N-butyl-N-propylpyrrolidin-2-amine
CID 90707555
2,2-dimethyl-N-(piperidin-2-ylmethyl)propan-1-amine
CID 61167867
N-piperidin-2-yl-N-prop-2-enylpiperidin-2-amine
CID 5248637
2-(2-methylbutan-2-yl)azepane
CID 62677449
1-(ethylamino)-2-methylpropane-2-thiol
CID 13049084
(2S,3R)-4,4-dimethyl-1-[(2R)-piperidin-2-yl]pentane-2,3-diol
CID 11746013

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol?
The IUPAC name of 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol (CID 88634048) is 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol.
What is the SMILES notation for 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol?
The canonical SMILES for 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol is CCN(CC(NCCNCC(C)(C)S)C(C)(C)S)C1CCCCN1.
What is the InChIKey of 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol?
The InChIKey is YBARFDYYSMUDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4S2/c1-6-22(16-9-7-8-10-21-16)13-15(18(4,5)24)20-12-11-19-14-17(2,3)23/h15-16,19-21,23-24H,6-14H2,1-5H3.
What are the key properties of 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol?
4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol has a molecular weight of 376.68 g/mol, XLogP of 2.37, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(piperidin-2-yl)amino]-2-methyl-3-[2-[(2-methyl-2-sulfanylpropyl)amino]ethylamino]butane-2-thiol is sourced from PubChem (CID 88634048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).