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

C18H18N4S — CID 75382672

IUPACN-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C18H18N4S/c1-2-5-17-15(4-1)16(7-11-23-17)20-13-14-6-9-19-18(12-14)22-10-3-8-21-22/h1-6,8-10,12,16,20H,7,11,13H2
InChIKeyFHLWWHHLXFSYMM-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.59
Rot. Bonds4

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

N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 75382672) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID75382672
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC NameN-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESc1ccc2c(c1)SCCC2NCc1ccnc(-n2cccn2)c1
InChIInChI=1S/C18H18N4S/c1-2-5-17-15(4-1)16(7-11-23-17)20-13-14-6-9-19-18(12-14)22-10-3-8-21-22/h1-6,8-10,12,16,20H,7,11,13H2
InChIKeyFHLWWHHLXFSYMM-UHFFFAOYSA-N
XLogP3.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 75382672) is N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is c1ccc2c(c1)SCCC2NCc1ccnc(-n2cccn2)c1.
What is the InChIKey of N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is FHLWWHHLXFSYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-2-5-17-15(4-1)16(7-11-23-17)20-13-14-6-9-19-18(12-14)22-10-3-8-21-22/h1-6,8-10,12,16,20H,7,11,13H2.
What are the key properties of N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 322.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 75382672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).