6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H15Cl2NS — CID 43232488

IUPAC6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1cccc(CNC2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15Cl2NS/c17-12-3-1-2-11(8-12)10-19-15-6-7-20-16-5-4-13(18)9-14(15)16/h1-5,8-9,15,19H,6-7,10H2
InChIKeyQOWORJGKRGXXAY-UHFFFAOYSA-N
MW324.28 g/mol
LogP5.32
Rot. Bonds3

About 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43232488) has the molecular formula C16H15Cl2NS and a molecular weight of 324.28 g/mol. Its IUPAC name is 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43232488
Molecular FormulaC16H15Cl2NS
Molecular Weight324.28 g/mol
Exact Mass323.03
IUPAC Name6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESClc1cccc(CNC2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C16H15Cl2NS/c17-12-3-1-2-11(8-12)10-19-15-6-7-20-16-5-4-13(18)9-14(15)16/h1-5,8-9,15,19H,6-7,10H2
InChIKeyQOWORJGKRGXXAY-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 81148308
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232503
6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723370
1-benzyl-3-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)thiourea
CID 42921691
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112839009
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910
6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114099597
6-chloro-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62747102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43232488) is 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Clc1cccc(CNC2CCSc3ccc(Cl)cc32)c1.
What is the InChIKey of 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is QOWORJGKRGXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NS/c17-12-3-1-2-11(8-12)10-19-15-6-7-20-16-5-4-13(18)9-14(15)16/h1-5,8-9,15,19H,6-7,10H2.
What are the key properties of 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 324.28 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43232488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).