N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C19H20N4S — CID 47611302

IUPACN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCSc3ccccc32)c(-c2ccncc2)n1
InChIInChI=1S/C19H20N4S/c1-23-13-15(19(22-23)14-6-9-20-10-7-14)12-21-17-8-11-24-18-5-3-2-4-16(17)18/h2-7,9-10,13,17,21H,8,11-12H2,1H3
InChIKeyALWFLBMZJYRHTP-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.81
Rot. Bonds4

About N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 47611302) has the molecular formula C19H20N4S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID47611302
Molecular FormulaC19H20N4S
Molecular Weight336.46 g/mol
Exact Mass336.14
IUPAC NameN-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cc(CNC2CCSc3ccccc32)c(-c2ccncc2)n1
InChIInChI=1S/C19H20N4S/c1-23-13-15(19(22-23)14-6-9-20-10-7-14)12-21-17-8-11-24-18-5-3-2-4-16(17)18/h2-7,9-10,13,17,21H,8,11-12H2,1H3
InChIKeyALWFLBMZJYRHTP-UHFFFAOYSA-N
XLogP3.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7207303
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2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)-N-(m-tolyl)acetamide
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N-(3-acetamidophenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
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2-((6-(pyridin-3-yl)pyridazin-3-yl)thio)-N-(o-tolyl)acetamide
CID 7222429
N-(4-ethylphenyl)-2-(6-pyridin-3-ylpyridazin-3-yl)sulfanylacetamide
CID 7222440
2-Phenyl-4-(1-piperidin-4-ylpyrazol-3-yl)-8-thiophen-2-ylquinoline
CID 162650545
3-((2-Methylbenzyl)thio)-6-(pyridin-3-yl)pyridazine
CID 7207428
3-((3-Fluorobenzyl)thio)-6-(pyridin-3-yl)pyridazine
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3-((4-Methylbenzyl)thio)-6-(pyridin-4-yl)pyridazine
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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 47611302) is N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cc(CNC2CCSc3ccccc32)c(-c2ccncc2)n1.
What is the InChIKey of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ALWFLBMZJYRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S/c1-23-13-15(19(22-23)14-6-9-20-10-7-14)12-21-17-8-11-24-18-5-3-2-4-16(17)18/h2-7,9-10,13,17,21H,8,11-12H2,1H3.
What are the key properties of N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 336.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 47611302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).