N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H19N3S — CID 43740247

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1n[nH]c(C)c1CNC1CCSc2ccccc21
InChIInChI=1S/C15H19N3S/c1-10-13(11(2)18-17-10)9-16-14-7-8-19-15-6-4-3-5-12(14)15/h3-6,14,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyRKGKCDFDJNBDIN-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.35
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43740247) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43740247
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1n[nH]c(C)c1CNC1CCSc2ccccc21
InChIInChI=1S/C15H19N3S/c1-10-13(11(2)18-17-10)9-16-14-7-8-19-15-6-4-3-5-12(14)15/h3-6,14,16H,7-9H2,1-2H3,(H,17,18)
InChIKeyRKGKCDFDJNBDIN-UHFFFAOYSA-N
XLogP3.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43644936
N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 53498613
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62741615
4-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]-N,N,1,3-tetramethylpyrazol-5-amine
CID 51105075
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60777086
N-[(2,3-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 60657819
N-[(2-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43178084
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113349402
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115591949
N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66130924
N-[(2-aminophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66417077
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63001794

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43740247) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1n[nH]c(C)c1CNC1CCSc2ccccc21.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RKGKCDFDJNBDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10-13(11(2)18-17-10)9-16-14-7-8-19-15-6-4-3-5-12(14)15/h3-6,14,16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43740247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).