N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine

C14H20N2O2S2 — CID 87296582

IUPACN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine
SMILESCOc1cc(OC)c2nc(SN(C)C(C)(C)C)sc2c1
InChIInChI=1S/C14H20N2O2S2/c1-14(2,3)16(4)20-13-15-12-10(18-6)7-9(17-5)8-11(12)19-13/h7-8H,1-6H3
InChIKeyPCFXKXXWYGNMRL-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.05
Rot. Bonds4

About N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine

N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine (PubChem CID 87296582) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine
PubChem CID87296582
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC NameN-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine
SMILESCOc1cc(OC)c2nc(SN(C)C(C)(C)C)sc2c1
InChIInChI=1S/C14H20N2O2S2/c1-14(2,3)16(4)20-13-15-12-10(18-6)7-9(17-5)8-11(12)19-13/h7-8H,1-6H3
InChIKeyPCFXKXXWYGNMRL-UHFFFAOYSA-N
XLogP4.05
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine?
The IUPAC name of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine (CID 87296582) is N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine.
What is the SMILES notation for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine?
The canonical SMILES for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine is COc1cc(OC)c2nc(SN(C)C(C)(C)C)sc2c1.
What is the InChIKey of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine?
The InChIKey is PCFXKXXWYGNMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-14(2,3)16(4)20-13-15-12-10(18-6)7-9(17-5)8-11(12)19-13/h7-8H,1-6H3.
What are the key properties of N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine?
N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine has a molecular weight of 312.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N,2-dimethylpropan-2-amine is sourced from PubChem (CID 87296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).