3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine

C15H22N2S2 — CID 175745362

IUPAC3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCCc1cccc2sc(SNCCC(C)C)nc12
InChIInChI=1S/C15H22N2S2/c1-4-6-12-7-5-8-13-14(12)17-15(18-13)19-16-10-9-11(2)3/h5,7-8,11,16H,4,6,9-10H2,1-3H3
InChIKeyZUMSSMIVYUMUDW-UHFFFAOYSA-N
MW294.49 g/mol
LogP4.89
Rot. Bonds7

About 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine

3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 175745362) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine
PubChem CID175745362
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC Name3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine
SMILESCCCc1cccc2sc(SNCCC(C)C)nc12
InChIInChI=1S/C15H22N2S2/c1-4-6-12-7-5-8-13-14(12)17-15(18-13)19-16-10-9-11(2)3/h5,7-8,11,16H,4,6,9-10H2,1-3H3
InChIKeyZUMSSMIVYUMUDW-UHFFFAOYSA-N
XLogP4.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine (CID 175745362) is 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine is CCCc1cccc2sc(SNCCC(C)C)nc12.
What is the InChIKey of 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is ZUMSSMIVYUMUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-4-6-12-7-5-8-13-14(12)17-15(18-13)19-16-10-9-11(2)3/h5,7-8,11,16H,4,6,9-10H2,1-3H3.
What are the key properties of 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine?
3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 294.49 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-propyl-1,3-benzothiazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 175745362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).