6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine

C17H24ClNS — CID 64751758

IUPAC6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(C)CC(NC2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C17H24ClNS/c1-11-7-12(2)9-14(8-11)19-16-5-6-20-17-4-3-13(18)10-15(16)17/h3-4,10-12,14,16,19H,5-9H2,1-2H3
InChIKeyIGJUZEARDNJBDX-UHFFFAOYSA-N
MW309.91 g/mol
LogP5.29
Rot. Bonds2

About 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 64751758) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID64751758
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC Name6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1CC(C)CC(NC2CCSc3ccc(Cl)cc32)C1
InChIInChI=1S/C17H24ClNS/c1-11-7-12(2)9-14(8-11)19-16-5-6-20-17-4-3-13(18)10-15(16)17/h3-4,10-12,14,16,19H,5-9H2,1-2H3
InChIKeyIGJUZEARDNJBDX-UHFFFAOYSA-N
XLogP5.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.91
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-(4-methylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232535
6-chloro-N-(1,1-dioxothian-4-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723375
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyrrolidin-3-amine
CID 79730659
6-chloro-N-(3-methylcyclobutyl)-2,3-dihydro-1H-inden-1-amine
CID 115892348
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-1,2,5-trimethylpiperidin-4-amine
CID 43723369
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
5-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-methylpiperidin-2-one
CID 64654307
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
[2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]cyclopentyl]methanol
CID 103786082

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 64751758) is 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine is CC1CC(C)CC(NC2CCSc3ccc(Cl)cc32)C1.
What is the InChIKey of 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IGJUZEARDNJBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNS/c1-11-7-12(2)9-14(8-11)19-16-5-6-20-17-4-3-13(18)10-15(16)17/h3-4,10-12,14,16,19H,5-9H2,1-2H3.
What are the key properties of 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 309.91 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 64751758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).