5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine

C14H15N3S2 — CID 106007437

IUPAC5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCCc1ccc(CNc2ccc3scnc3c2N)s1
InChIInChI=1S/C14H15N3S2/c1-2-9-3-4-10(19-9)7-16-11-5-6-12-14(13(11)15)17-8-18-12/h3-6,8,16H,2,7,15H2,1H3
InChIKeyWBAYZWDNFMHACF-UHFFFAOYSA-N
MW289.43 g/mol
LogP4.11
Rot. Bonds4

About 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine

5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 106007437) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine
PubChem CID106007437
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCCc1ccc(CNc2ccc3scnc3c2N)s1
InChIInChI=1S/C14H15N3S2/c1-2-9-3-4-10(19-9)7-16-11-5-6-12-14(13(11)15)17-8-18-12/h3-6,8,16H,2,7,15H2,1H3
InChIKeyWBAYZWDNFMHACF-UHFFFAOYSA-N
XLogP4.11
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine (CID 106007437) is 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine is CCc1ccc(CNc2ccc3scnc3c2N)s1.
What is the InChIKey of 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is WBAYZWDNFMHACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-2-9-3-4-10(19-9)7-16-11-5-6-12-14(13(11)15)17-8-18-12/h3-6,8,16H,2,7,15H2,1H3.
What are the key properties of 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine?
5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 289.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 106007437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).