5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine

C12H13N3S — CID 117334794

IUPAC5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc3c(c2)SCCC3)[nH]n1
InChIInChI=1S/C12H13N3S/c13-12-7-10(14-15-12)9-4-3-8-2-1-5-16-11(8)6-9/h3-4,6-7H,1-2,5H2,(H3,13,14,15)
InChIKeyGWGYECOAVXLNLY-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.70
Rot. Bonds1

About 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine

5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine (PubChem CID 117334794) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
PubChem CID117334794
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc3c(c2)SCCC3)[nH]n1
InChIInChI=1S/C12H13N3S/c13-12-7-10(14-15-12)9-4-3-8-2-1-5-16-11(8)6-9/h3-4,6-7H,1-2,5H2,(H3,13,14,15)
InChIKeyGWGYECOAVXLNLY-UHFFFAOYSA-N
XLogP2.70
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazole
CID 116869078
5-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 117334795
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 117376014
5-(2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1H-pyrazol-3-amine
CID 117306835
5-(1,2-benzothiazol-5-yl)-1H-pyrazol-3-amine
CID 117308135
5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-amine
CID 19616634
4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
5-(3-chloro-2H-indazol-5-yl)-1H-pyrazol-3-amine
CID 117339568
3,4-dihydro-2H-thiochromen-7-ylboronic acid
CID 171485502
[4-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 84606128
5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117494004
1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropan-1-ol
CID 117295221

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine (CID 117334794) is 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine is Nc1cc(-c2ccc3c(c2)SCCC3)[nH]n1.
What is the InChIKey of 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine?
The InChIKey is GWGYECOAVXLNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-12-7-10(14-15-12)9-4-3-8-2-1-5-16-11(8)6-9/h3-4,6-7H,1-2,5H2,(H3,13,14,15).
What are the key properties of 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine?
5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine has a molecular weight of 231.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-thiochromen-7-yl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117334794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).