N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine

C19H20N2S2 — CID 18937869

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine
SMILESC=C(C)c1ccc(C(C)(C)NSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2S2/c1-13(2)14-9-11-15(12-10-14)19(3,4)21-23-18-20-16-7-5-6-8-17(16)22-18/h5-12,21H,1H2,2-4H3
InChIKeyPZDSMGRXZYJJDD-UHFFFAOYSA-N
MW340.52 g/mol
LogP5.86
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine

N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine (PubChem CID 18937869) has the molecular formula C19H20N2S2 and a molecular weight of 340.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine
PubChem CID18937869
Molecular FormulaC19H20N2S2
Molecular Weight340.52 g/mol
Exact Mass340.11
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine
SMILESC=C(C)c1ccc(C(C)(C)NSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2S2/c1-13(2)14-9-11-15(12-10-14)19(3,4)21-23-18-20-16-7-5-6-8-17(16)22-18/h5-12,21H,1H2,2-4H3
InChIKeyPZDSMGRXZYJJDD-UHFFFAOYSA-N
XLogP5.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(3-methylbut-1-en-2-yl)-1,3-benzothiazole
CID 163918945

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine (CID 18937869) is N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine is C=C(C)c1ccc(C(C)(C)NSc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine?
The InChIKey is PZDSMGRXZYJJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S2/c1-13(2)14-9-11-15(12-10-14)19(3,4)21-23-18-20-16-7-5-6-8-17(16)22-18/h5-12,21H,1H2,2-4H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine has a molecular weight of 340.52 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-prop-1-en-2-ylphenyl)propan-2-amine is sourced from PubChem (CID 18937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).