2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine

C11H15N3S2 — CID 63983124

IUPAC2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
SMILESCSCCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H15N3S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyMCBZKCYFJOLTIX-UHFFFAOYSA-N
MW253.40 g/mol
LogP3.04
Rot. Bonds5

About 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine

2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine (PubChem CID 63983124) has the molecular formula C11H15N3S2 and a molecular weight of 253.40 g/mol. Its IUPAC name is 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
PubChem CID63983124
Molecular FormulaC11H15N3S2
Molecular Weight253.40 g/mol
Exact Mass253.07
IUPAC Name2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
SMILESCSCCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C11H15N3S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6,12H2,1H3,(H,13,14)
InChIKeyMCBZKCYFJOLTIX-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
2-N-(3-propoxypropyl)-1,3-benzothiazole-2,6-diamine
CID 82940537
2-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 106035818
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 55186171
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
2-N-[2-(3,5-difluorophenyl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 63231503
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141110

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine (CID 63983124) is 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine is CSCCCNc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine?
The InChIKey is MCBZKCYFJOLTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6,12H2,1H3,(H,13,14).
What are the key properties of 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine?
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine has a molecular weight of 253.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 63983124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).