N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine

C16H24N2S2 — CID 87296194

IUPACN-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine
SMILESCc1cccc2sc(SN(CC(C)C)C(C)(C)C)nc12
InChIInChI=1S/C16H24N2S2/c1-11(2)10-18(16(4,5)6)20-15-17-14-12(3)8-7-9-13(14)19-15/h7-9,11H,10H2,1-6H3
InChIKeyQCXWYTUXEJWBPB-UHFFFAOYSA-N
MW308.52 g/mol
LogP5.37
Rot. Bonds4

About N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine

N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine (PubChem CID 87296194) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine
PubChem CID87296194
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC NameN-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine
SMILESCc1cccc2sc(SN(CC(C)C)C(C)(C)C)nc12
InChIInChI=1S/C16H24N2S2/c1-11(2)10-18(16(4,5)6)20-15-17-14-12(3)8-7-9-13(14)19-15/h7-9,11H,10H2,1-6H3
InChIKeyQCXWYTUXEJWBPB-UHFFFAOYSA-N
XLogP5.37
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine?
The IUPAC name of N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine (CID 87296194) is N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine?
The canonical SMILES for N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine is Cc1cccc2sc(SN(CC(C)C)C(C)(C)C)nc12.
What is the InChIKey of N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine?
The InChIKey is QCXWYTUXEJWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-11(2)10-18(16(4,5)6)20-15-17-14-12(3)8-7-9-13(14)19-15/h7-9,11H,10H2,1-6H3.
What are the key properties of N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine?
N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine has a molecular weight of 308.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 87296194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).