2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine

C13H17N3S — CID 113466323

IUPAC2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
SMILESC=CCC(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H17N3S/c1-4-5-8(2)15-11-7-12-13(6-10(11)14)17-9(3)16-12/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyORIQJTMEAARNPE-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.56
Rot. Bonds4

About 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine (PubChem CID 113466323) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
PubChem CID113466323
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
SMILESC=CCC(C)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H17N3S/c1-4-5-8(2)15-11-7-12-13(6-10(11)14)17-9(3)16-12/h4,6-8,15H,1,5,14H2,2-3H3
InChIKeyORIQJTMEAARNPE-UHFFFAOYSA-N
XLogP3.56
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
2-methyl-5-N-(2-prop-2-enylsulfanylethyl)-1,3-benzothiazole-5,6-diamine
CID 106425908
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106154920
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
CID 106153751
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-5-N-(3,3,3-trifluoropropyl)-1,3-benzothiazole-5,6-diamine
CID 63226065
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
2-methyl-5-N-[(3-methylcyclopentyl)methyl]-1,3-benzothiazole-5,6-diamine
CID 107411223

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine (CID 113466323) is 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine is C=CCC(C)Nc1cc2nc(C)sc2cc1N.
What is the InChIKey of 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine?
The InChIKey is ORIQJTMEAARNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-4-5-8(2)15-11-7-12-13(6-10(11)14)17-9(3)16-12/h4,6-8,15H,1,5,14H2,2-3H3.
What are the key properties of 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 113466323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).