N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine

C12H20ClNS2 — CID 107359771

IUPACN-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1sccc1Cl
InChIInChI=1S/C12H20ClNS2/c1-3-6-14-11(9-15-7-4-2)12-10(13)5-8-16-12/h5,8,11,14H,3-4,6-7,9H2,1-2H3
InChIKeyXXBFIJORISQMNZ-UHFFFAOYSA-N
MW277.89 g/mol
LogP4.59
Rot. Bonds8

About N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine

N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine (PubChem CID 107359771) has the molecular formula C12H20ClNS2 and a molecular weight of 277.89 g/mol. Its IUPAC name is N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine
PubChem CID107359771
Molecular FormulaC12H20ClNS2
Molecular Weight277.89 g/mol
Exact Mass277.07
IUPAC NameN-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCCC)c1sccc1Cl
InChIInChI=1S/C12H20ClNS2/c1-3-6-14-11(9-15-7-4-2)12-10(13)5-8-16-12/h5,8,11,14H,3-4,6-7,9H2,1-2H3
InChIKeyXXBFIJORISQMNZ-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.89
LogP ≤ 54.59
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-[1-(3-chlorothiophen-2-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 107359767
1-(3-chlorothiophen-2-yl)-N-ethyl-2-ethylsulfanylethanamine
CID 107359766
1-(3-chlorothiophen-2-yl)-N-propylpent-3-yn-1-amine
CID 115819887
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
N-[2-ethylsulfanyl-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
CID 79987744
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
CID 114190699
1-(3-chlorothiophen-2-yl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 107359774
N-[1-(3-chlorothiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 105014714
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
N-[1-(3-chlorothiophen-2-yl)-2,2-difluoroethyl]propan-1-amine
CID 107361897
N-[2-(4-bromo-2-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105037954

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine (CID 107359771) is N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine is CCCNC(CSCCC)c1sccc1Cl.
What is the InChIKey of N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine?
The InChIKey is XXBFIJORISQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS2/c1-3-6-14-11(9-15-7-4-2)12-10(13)5-8-16-12/h5,8,11,14H,3-4,6-7,9H2,1-2H3.
What are the key properties of N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine?
N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine has a molecular weight of 277.89 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 107359771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).