N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine

C15H25N3S2 — CID 88838043

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2.C4H11N/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10;1-4(2,3)5/h4-7,13H,1-3H3;5H2,1-3H3
InChIKeyWQHSKHYLEBAVHH-UHFFFAOYSA-N
MW311.52 g/mol
LogP4.44
Rot. Bonds2

About N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine (PubChem CID 88838043) has the molecular formula C15H25N3S2 and a molecular weight of 311.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
PubChem CID88838043
Molecular FormulaC15H25N3S2
Molecular Weight311.52 g/mol
Exact Mass311.15
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2.C4H11N/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10;1-4(2,3)5/h4-7,13H,1-3H3;5H2,1-3H3
InChIKeyWQHSKHYLEBAVHH-UHFFFAOYSA-N
XLogP4.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine
CID 18937869
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
N-tert-butyl-1,3-benzothiazol-2-amine;ethane
CID 157105322
N-(1,3-benzothiazol-2-ylsulfanyl)furan-2-amine
CID 5026590
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine (CID 88838043) is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)NSc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine?
The InChIKey is WQHSKHYLEBAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2.C4H11N/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10;1-4(2,3)5/h4-7,13H,1-3H3;5H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine has a molecular weight of 311.52 g/mol, XLogP of 4.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine is sourced from PubChem (CID 88838043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).