N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine

C12H20ClNS2 — CID 115716203

IUPACN-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine
SMILESCCC(NCCC(C)SC)c1ccc(Cl)s1
InChIInChI=1S/C12H20ClNS2/c1-4-10(11-5-6-12(13)16-11)14-8-7-9(2)15-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyPKQPJUHNOALQHW-UHFFFAOYSA-N
MW277.89 g/mol
LogP4.58
Rot. Bonds7

About N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine

N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine (PubChem CID 115716203) has the molecular formula C12H20ClNS2 and a molecular weight of 277.89 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine
PubChem CID115716203
Molecular FormulaC12H20ClNS2
Molecular Weight277.89 g/mol
Exact Mass277.07
IUPAC NameN-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine
SMILESCCC(NCCC(C)SC)c1ccc(Cl)s1
InChIInChI=1S/C12H20ClNS2/c1-4-10(11-5-6-12(13)16-11)14-8-7-9(2)15-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyPKQPJUHNOALQHW-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 115706228
N-[1-(5-chlorothiophen-2-yl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115726040
2-[2-[1-(5-chlorothiophen-2-yl)propylamino]ethoxy]ethanol
CID 115707270
3-(5-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
CID 81018474
1-(5-chlorothiophen-2-yl)-N-ethyl-3,5-dimethylhexan-1-amine
CID 114201788
1-(5-chlorothiophen-2-yl)-N-(cyclobutylmethyl)propan-1-amine
CID 115713294
1-(5-chlorothiophen-2-yl)-N-propylhex-5-en-1-amine
CID 104986628
1-(5-chlorothiophen-2-yl)-N-propyloct-7-en-1-amine
CID 107011929
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716103
1-(5-chlorothiophen-2-yl)-N-(1,2-oxazol-3-ylmethyl)propan-1-amine
CID 115726395
(1R)-N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322861
(1R)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322859

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine (CID 115716203) is N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine is CCC(NCCC(C)SC)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is PKQPJUHNOALQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS2/c1-4-10(11-5-6-12(13)16-11)14-8-7-9(2)15-3/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine?
N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 277.89 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115716203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).