8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

C13H18ClNS — CID 82886388

IUPAC8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cccc(Cl)c2CSC1C
InChIInChI=1S/C13H18ClNS/c1-3-7-15-13-9(2)16-8-11-10(13)5-4-6-12(11)14/h4-6,9,13,15H,3,7-8H2,1-2H3
InChIKeyQTNQMSPYOHODMM-UHFFFAOYSA-N
MW255.81 g/mol
LogP4.02
Rot. Bonds3

About 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine

8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 82886388) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID82886388
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCNC1c2cccc(Cl)c2CSC1C
InChIInChI=1S/C13H18ClNS/c1-3-7-15-13-9(2)16-8-11-10(13)5-4-6-12(11)14/h4-6,9,13,15H,3,7-8H2,1-2H3
InChIKeyQTNQMSPYOHODMM-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
4-chloro-2-methyl-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 79726762
8-chloro-3,3-dimethyl-N-propyl-1,4-dihydroisothiochromen-4-amine
CID 82885759
3-ethyl-8-methoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356722
8-methoxy-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356884
8-chloro-2-methyl-1,1-dioxo-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539009
2-methyl-1-N-propyl-1,2,3,4-tetrahydronaphthalene-1,5-diamine
CID 70058066
5-chloro-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 14969231
3-ethyl-5,8-difluoro-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356732
2-methyl-N,3-dipropyl-2,3-dihydro-1H-inden-1-amine
CID 79726205
6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107898676

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 82886388) is 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is CCCNC1c2cccc(Cl)c2CSC1C.
What is the InChIKey of 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is QTNQMSPYOHODMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-3-7-15-13-9(2)16-8-11-10(13)5-4-6-12(11)14/h4-6,9,13,15H,3,7-8H2,1-2H3.
What are the key properties of 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine?
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 255.81 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 82886388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).