4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline

C15H19N2OPS — CID 2312046

IUPAC4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESCc1ccc(NP(C)(=O)c2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C15H19N2OPS/c1-11-7-9-12(10-8-11)17-19(2,18)15-16-13-5-3-4-6-14(13)20-15/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyQDNCSFTXOWZNGX-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.98
Rot. Bonds3

About 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline

4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (PubChem CID 2312046) has the molecular formula C15H19N2OPS and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.

Molecular Properties

Compound Name4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
PubChem CID2312046
Molecular FormulaC15H19N2OPS
Molecular Weight306.37 g/mol
Exact Mass306.10
IUPAC Name4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESCc1ccc(NP(C)(=O)c2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C15H19N2OPS/c1-11-7-9-12(10-8-11)17-19(2,18)15-16-13-5-3-4-6-14(13)20-15/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyQDNCSFTXOWZNGX-UHFFFAOYSA-N
XLogP3.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 2312759
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]naphthalen-2-amine
CID 11864598
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]pyridin-2-amine
CID 27331649
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
CID 11864683
2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 11864595
potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
CID 23722120
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 51394550
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 82081689
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 14531647

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The IUPAC name of 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (CID 2312046) is 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.
What is the SMILES notation for 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The canonical SMILES for 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is Cc1ccc(NP(C)(=O)c2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The InChIKey is QDNCSFTXOWZNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2OPS/c1-11-7-9-12(10-8-11)17-19(2,18)15-16-13-5-3-4-6-14(13)20-15/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline has a molecular weight of 306.37 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is sourced from PubChem (CID 2312046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).