4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine

C14H18N6S — CID 66768004

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine
SMILESCCNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H18N6S/c1-2-16-7-8-17-13-11(12(15)19-20-13)14-18-9-5-3-4-6-10(9)21-14/h3-6,16H,2,7-8H2,1H3,(H4,15,17,19,20)
InChIKeyLPPNBRYRNAIQJJ-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.29
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine (PubChem CID 66768004) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine
PubChem CID66768004
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine
SMILESCCNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H18N6S/c1-2-16-7-8-17-13-11(12(15)19-20-13)14-18-9-5-3-4-6-10(9)21-14/h3-6,16H,2,7-8H2,1H3,(H4,15,17,19,20)
InChIKeyLPPNBRYRNAIQJJ-UHFFFAOYSA-N
XLogP2.29
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine (CID 66768004) is 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine is CCNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine?
The InChIKey is LPPNBRYRNAIQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-2-16-7-8-17-13-11(12(15)19-20-13)14-18-9-5-3-4-6-10(9)21-14/h3-6,16H,2,7-8H2,1H3,(H4,15,17,19,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine has a molecular weight of 302.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-[2-(ethylamino)ethyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).