N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine

C16H20ClNS2 — CID 66143413

IUPACN-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(Cl)cc1)c1csc(C)c1
InChIInChI=1S/C16H20ClNS2/c1-3-8-18-16(13-9-12(2)19-10-13)11-20-15-6-4-14(17)5-7-15/h4-7,9-10,16,18H,3,8,11H2,1-2H3
InChIKeySMEMOWBCDRWHPX-UHFFFAOYSA-N
MW325.93 g/mol
LogP5.54
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine

N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine (PubChem CID 66143413) has the molecular formula C16H20ClNS2 and a molecular weight of 325.93 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine
PubChem CID66143413
Molecular FormulaC16H20ClNS2
Molecular Weight325.93 g/mol
Exact Mass325.07
IUPAC NameN-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(Cl)cc1)c1csc(C)c1
InChIInChI=1S/C16H20ClNS2/c1-3-8-18-16(13-9-12(2)19-10-13)11-20-15-6-4-14(17)5-7-15/h4-7,9-10,16,18H,3,8,11H2,1-2H3
InChIKeySMEMOWBCDRWHPX-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.93
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)sulfanyl-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 66143609
3-[2-(4-chlorophenyl)sulfanyl-1-(propylamino)ethyl]pyridin-2-amine
CID 66143025
N-[1-(3-bromofuran-2-yl)-2-(4-chlorophenyl)sulfanylethyl]propan-1-amine
CID 66145552
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 107993607
N-[1-(4-chlorophenyl)-2-ethylsulfanylethyl]propan-1-amine
CID 65127726
N-[(5-methylthiophen-3-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 65104445
N-[(3-chloro-5-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991233
N-[1-(3,4-dichlorophenyl)-2-phenylsulfanylethyl]propan-1-amine
CID 65143250
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086625
3,5,5-trimethyl-1-(5-methylthiophen-3-yl)-N-propylhexan-1-amine
CID 104991561
1-(5-methylthiophen-3-yl)-3-phenoxy-N-propylpropan-1-amine
CID 65104437
2-methyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 65104961

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine (CID 66143413) is N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine is CCCNC(CSc1ccc(Cl)cc1)c1csc(C)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is SMEMOWBCDRWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS2/c1-3-8-18-16(13-9-12(2)19-10-13)11-20-15-6-4-14(17)5-7-15/h4-7,9-10,16,18H,3,8,11H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine?
N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 325.93 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanyl-1-(5-methylthiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 66143413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).