5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine

C16H23N3S — CID 63402753

IUPAC5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)CC3CCCCC3)c(N)cc2s1
InChIInChI=1S/C16H23N3S/c1-11-18-14-9-15(13(17)8-16(14)20-11)19(2)10-12-6-4-3-5-7-12/h8-9,12H,3-7,10,17H2,1-2H3
InChIKeyDJDSJZIXSHUNQI-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.20
Rot. Bonds3

About 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine

5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine (PubChem CID 63402753) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
PubChem CID63402753
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)CC3CCCCC3)c(N)cc2s1
InChIInChI=1S/C16H23N3S/c1-11-18-14-9-15(13(17)8-16(14)20-11)19(2)10-12-6-4-3-5-7-12/h8-9,12H,3-7,10,17H2,1-2H3
InChIKeyDJDSJZIXSHUNQI-UHFFFAOYSA-N
XLogP4.20
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine (CID 63402753) is 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N(C)CC3CCCCC3)c(N)cc2s1.
What is the InChIKey of 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is DJDSJZIXSHUNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-11-18-14-9-15(13(17)8-16(14)20-11)19(2)10-12-6-4-3-5-7-12/h8-9,12H,3-7,10,17H2,1-2H3.
What are the key properties of 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 289.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).