N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine

C13H21NS2 — CID 115729271

IUPACN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(C)NCCSCC1CC1
InChIInChI=1S/C13H21NS2/c1-10-5-7-16-13(10)11(2)14-6-8-15-9-12-3-4-12/h5,7,11-12,14H,3-4,6,8-9H2,1-2H3
InChIKeyUXPXMIBEGUQCCC-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.85
Rot. Bonds7

About N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine

N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine (PubChem CID 115729271) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine
PubChem CID115729271
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC NameN-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(C)NCCSCC1CC1
InChIInChI=1S/C13H21NS2/c1-10-5-7-16-13(10)11(2)14-6-8-15-9-12-3-4-12/h5,7,11-12,14H,3-4,6,8-9H2,1-2H3
InChIKeyUXPXMIBEGUQCCC-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfanylethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63993484
(E)-N-[1-(3-methylthiophen-2-yl)ethyl]pent-3-en-1-amine
CID 115890210
N'-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 63992889
(1R)-N-(2-methoxyethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 95310705
4-[1-(3-methylthiophen-2-yl)ethylamino]butan-2-ol
CID 64912799
N-[(1-ethylpiperidin-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethanamine
CID 63992298
7-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]octan-1-amine
CID 63991434
4-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
CID 63992497
4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
CID 95310819
N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-pyrazin-2-ylethanamine
CID 115729270
5-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]pentan-1-amine
CID 115714840
N-[1-(3-methylthiophen-2-yl)ethyl]cyclopentanamine
CID 63992992

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine (CID 115729271) is N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(C)NCCSCC1CC1.
What is the InChIKey of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is UXPXMIBEGUQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-10-5-7-16-13(10)11(2)14-6-8-15-9-12-3-4-12/h5,7,11-12,14H,3-4,6,8-9H2,1-2H3.
What are the key properties of N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine?
N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 255.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethylsulfanyl)ethyl]-1-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 115729271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).