5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine

C16H23N3S — CID 63406027

IUPAC5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCCC1CCC(CNc2ccc3scnc3c2N)CC1
InChIInChI=1S/C16H23N3S/c1-2-11-3-5-12(6-4-11)9-18-13-7-8-14-16(15(13)17)19-10-20-14/h7-8,10-12,18H,2-6,9,17H2,1H3
InChIKeySSGDVSOQHYUDOQ-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.51
Rot. Bonds4

About 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine

5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine (PubChem CID 63406027) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
PubChem CID63406027
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine
SMILESCCC1CCC(CNc2ccc3scnc3c2N)CC1
InChIInChI=1S/C16H23N3S/c1-2-11-3-5-12(6-4-11)9-18-13-7-8-14-16(15(13)17)19-10-20-14/h7-8,10-12,18H,2-6,9,17H2,1H3
InChIKeySSGDVSOQHYUDOQ-UHFFFAOYSA-N
XLogP4.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine (CID 63406027) is 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine is CCC1CCC(CNc2ccc3scnc3c2N)CC1.
What is the InChIKey of 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine?
The InChIKey is SSGDVSOQHYUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-2-11-3-5-12(6-4-11)9-18-13-7-8-14-16(15(13)17)19-10-20-14/h7-8,10-12,18H,2-6,9,17H2,1H3.
What are the key properties of 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine?
5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine has a molecular weight of 289.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-ethylcyclohexyl)methyl]-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 63406027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).