3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide

C12H16N4OS — CID 114142761

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N4OS/c1-12(2,6-10(14)17)16-11-15-8-4-3-7(13)5-9(8)18-11/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyBDPAHWCLUOPZRN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.94
Rot. Bonds4

About 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide

3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide (PubChem CID 114142761) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
PubChem CID114142761
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N4OS/c1-12(2,6-10(14)17)16-11-15-8-4-3-7(13)5-9(8)18-11/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyBDPAHWCLUOPZRN-UHFFFAOYSA-N
XLogP1.94
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 55186171
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-N-(2-phenylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 173095043
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 106141110
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
CID 114940589
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
2-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]propanamide
CID 79142506
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide (CID 114142761) is 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide is CC(C)(CC(N)=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
The InChIKey is BDPAHWCLUOPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2,6-10(14)17)16-11-15-8-4-3-7(13)5-9(8)18-11/h3-5H,6,13H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide?
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide has a molecular weight of 264.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 114142761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).