6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine

C15H22ClNOS — CID 43771391

IUPAC6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)OCCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H22ClNOS/c1-11(2)18-8-3-7-17-14-6-9-19-15-5-4-12(16)10-13(14)15/h4-5,10-11,14,17H,3,6-9H2,1-2H3
InChIKeyYJMDSTFHCGWQKT-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.28
Rot. Bonds6

About 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43771391) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43771391
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)OCCCNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C15H22ClNOS/c1-11(2)18-8-3-7-17-14-6-9-19-15-5-4-12(16)10-13(14)15/h4-5,10-11,14,17H,3,6-9H2,1-2H3
InChIKeyYJMDSTFHCGWQKT-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.28
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

6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-(3-cyclopentylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 106008850
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115709094
6-chloro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896272
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
3-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]propanamide
CID 43232911
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-methylbutan-1-ol
CID 66091972
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
6-chloro-N-(3-methylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723344
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106335886

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 43771391) is 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine is CC(C)OCCCNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YJMDSTFHCGWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-11(2)18-8-3-7-17-14-6-9-19-15-5-4-12(16)10-13(14)15/h4-5,10-11,14,17H,3,6-9H2,1-2H3.
What are the key properties of 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 299.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43771391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).