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

C18H20ClNS — CID 43232503

IUPAC6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(CNC2CCSc3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H20ClNS/c1-12-3-4-14(13(2)9-12)11-20-17-7-8-21-18-6-5-15(19)10-16(17)18/h3-6,9-10,17,20H,7-8,11H2,1-2H3
InChIKeyMHQLPWWWLFXXRE-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.28
Rot. Bonds3

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

6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43232503) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43232503
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC Name6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1ccc(CNC2CCSc3ccc(Cl)cc32)c(C)c1
InChIInChI=1S/C18H20ClNS/c1-12-3-4-14(13(2)9-12)11-20-17-7-8-21-18-6-5-15(19)10-16(17)18/h3-6,9-10,17,20H,7-8,11H2,1-2H3
InChIKeyMHQLPWWWLFXXRE-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 64541854
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 112839009
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723370
6-chloro-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103787071
6-chloro-N-(thian-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115719910

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43232503) is 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1ccc(CNC2CCSc3ccc(Cl)cc32)c(C)c1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MHQLPWWWLFXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-12-3-4-14(13(2)9-12)11-20-17-7-8-21-18-6-5-15(19)10-16(17)18/h3-6,9-10,17,20H,7-8,11H2,1-2H3.
What are the key properties of 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 317.89 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43232503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).