2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine

C14H21N3S — CID 63002321

IUPAC2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC(C)C)c(N)cc2s1
InChIInChI=1S/C14H21N3S/c1-9(2)5-4-6-16-12-8-13-14(7-11(12)15)18-10(3)17-13/h7-9,16H,4-6,15H2,1-3H3
InChIKeyOIZAHNIYMOPGAW-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.04
Rot. Bonds5

About 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 63002321) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
PubChem CID63002321
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NCCCC(C)C)c(N)cc2s1
InChIInChI=1S/C14H21N3S/c1-9(2)5-4-6-16-12-8-13-14(7-11(12)15)18-10(3)17-13/h7-9,16H,4-6,15H2,1-3H3
InChIKeyOIZAHNIYMOPGAW-UHFFFAOYSA-N
XLogP4.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-N-(4,4,4-trifluorobutyl)-1,3-benzothiazole-5,6-diamine
CID 115515261
5-N-(3-cyclopentylpropyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 106007114
2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-methylethanesulfonamide
CID 106333917
5-N-(2-ethylhexyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 107819793
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
CID 106425908
2-methyl-5-N-(2-thiophen-2-ylethyl)-1,3-benzothiazole-5,6-diamine
CID 43450475
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-N-tert-butylacetamide
CID 115355967

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine (CID 63002321) is 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NCCCC(C)C)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is OIZAHNIYMOPGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-9(2)5-4-6-16-12-8-13-14(7-11(12)15)18-10(3)17-13/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 263.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63002321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).