N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H19N3S — CID 104629142

IUPACN-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1ccc(CCNC2CCSc3ccccc32)n1
InChIInChI=1S/C15H19N3S/c1-18-10-7-12(17-18)6-9-16-14-8-11-19-15-5-3-2-4-13(14)15/h2-5,7,10,14,16H,6,8-9,11H2,1H3
InChIKeyHHXVHKLKKDNOHX-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.79
Rot. Bonds4

About N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 104629142) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID104629142
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC NameN-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1ccc(CCNC2CCSc3ccccc32)n1
InChIInChI=1S/C15H19N3S/c1-18-10-7-12(17-18)6-9-16-14-8-11-19-15-5-3-2-4-13(14)15/h2-5,7,10,14,16H,6,8-9,11H2,1H3
InChIKeyHHXVHKLKKDNOHX-UHFFFAOYSA-N
XLogP2.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 104629142) is N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1ccc(CCNC2CCSc3ccccc32)n1.
What is the InChIKey of N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HHXVHKLKKDNOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-18-10-7-12(17-18)6-9-16-14-8-11-19-15-5-3-2-4-13(14)15/h2-5,7,10,14,16H,6,8-9,11H2,1H3.
What are the key properties of N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 104629142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).