2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine

C16H25N3S — CID 43587843

IUPAC2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(CC(C)C)CC(C)C)c(N)cc2s1
InChIInChI=1S/C16H25N3S/c1-10(2)8-19(9-11(3)4)15-7-14-16(6-13(15)17)20-12(5)18-14/h6-7,10-11H,8-9,17H2,1-5H3
InChIKeyITJIOPZXLKWNNK-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.31
Rot. Bonds5

About 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine (PubChem CID 43587843) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
PubChem CID43587843
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(CC(C)C)CC(C)C)c(N)cc2s1
InChIInChI=1S/C16H25N3S/c1-10(2)8-19(9-11(3)4)15-7-14-16(6-13(15)17)20-12(5)18-14/h6-7,10-11H,8-9,17H2,1-5H3
InChIKeyITJIOPZXLKWNNK-UHFFFAOYSA-N
XLogP4.31
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-ethyl-2-methyl-5-N-(2-methylbutyl)-1,3-benzothiazole-5,6-diamine
CID 79476836
5-N,5-N-dibutyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450495
5-N-[1-(dimethylamino)propan-2-yl]-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 103187574
5-N-(cyclopropylmethyl)-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 63955330
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5-N-butan-2-yl-5-N-butyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 63406160
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
CID 63402580
5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
CID 63402753
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
CID 113466323
5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
CID 61438201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine (CID 43587843) is 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N(CC(C)C)CC(C)C)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is ITJIOPZXLKWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-10(2)8-19(9-11(3)4)15-7-14-16(6-13(15)17)20-12(5)18-14/h6-7,10-11H,8-9,17H2,1-5H3.
What are the key properties of 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 291.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 43587843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).