N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine

C12H21NS3 — CID 290293

IUPACN-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine
SMILESCCCCNC(C)(C)C(C1=CC=CS1)SS
InChIInChI=1S/C12H21NS3/c1-4-5-8-13-12(2,3)11(16-14)10-7-6-9-15-10/h6-7,9,11,13-14H,4-5,8H2,1-3H3
InChIKeyYXYPLPWGVYQASZ-UHFFFAOYSA-N
MW275.50 g/mol
LogP3.60
Rot. Bonds7

About N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine

N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine (PubChem CID 290293) has the molecular formula C12H21NS3 and a molecular weight of 275.50 g/mol. Its IUPAC name is N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine
PubChem CID290293
Molecular FormulaC12H21NS3
Molecular Weight275.50 g/mol
Exact Mass275.08
IUPAC NameN-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine
SMILESCCCCNC(C)(C)C(C1=CC=CS1)SS
InChIInChI=1S/C12H21NS3/c1-4-5-8-13-12(2,3)11(16-14)10-7-6-9-15-10/h6-7,9,11,13-14H,4-5,8H2,1-3H3
InChIKeyYXYPLPWGVYQASZ-UHFFFAOYSA-N
XLogP3.60
TPSA66.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity197

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methiopropamine (N-methyl-1-(thiophen-2-yl)propan-2-amine)
CID 458582
Methiopropamine
CID 436156
Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
1-(1-(Thiophen-2-yl)cyclohexyl)ethanamine
CID 24860900
2-Methyl-1-thiophen-2-yl-propylamine
CID 3159240
Dipropyl-((1S,2S)-2-thiophen-2-yl-cyclopropyl)-amine
CID 10609150
Dipropyl-((1R,2R)-2-thiophen-2-yl-cyclopropyl)-amine
CID 10632876
4-(2-Thienyl)piperidine
CID 19095574
Methyl-(2-thiophen-2-yl-allyl)-amine
CID 13583283
Thiophene, 2-(1-(sec-butyl)-2-(dimethylamino)ethyl)-
CID 214873
(2-Methylpropyl)[(5-methylthiophen-2-yl)methyl]amine
CID 4716983
N-Methyl-2-(thiophen-2-yl)ethan-1-amine
CID 436154

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine?
The IUPAC name of N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine (CID 290293) is N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine.
What is the SMILES notation for N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine?
The canonical SMILES for N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine is CCCCNC(C)(C)C(C1=CC=CS1)SS.
What is the InChIKey of N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine?
The InChIKey is YXYPLPWGVYQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS3/c1-4-5-8-13-12(2,3)11(16-14)10-7-6-9-15-10/h6-7,9,11,13-14H,4-5,8H2,1-3H3.
What are the key properties of N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine?
N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine has a molecular weight of 275.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(disulfanyl)-2-methyl-1-thiophen-2-ylpropan-2-amine is sourced from PubChem (CID 290293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).