3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol

C10H18NO2PS — CID 145462557

IUPAC3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol
SMILESCNc1cc(P)c(OC)c(OC)c1.CS
InChIInChI=1S/C9H14NO2P.CH4S/c1-10-6-4-7(11-2)9(12-3)8(13)5-6;1-2/h4-5,10H,13H2,1-3H3;2H,1H3
InChIKeyAHYGHWBPOBJJGJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.79
Rot. Bonds3

About 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol

3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol (PubChem CID 145462557) has the molecular formula C10H18NO2PS and a molecular weight of 247.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol.

Molecular Properties

Compound Name3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol
PubChem CID145462557
Molecular FormulaC10H18NO2PS
Molecular Weight247.30 g/mol
Exact Mass247.08
IUPAC Name3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol
SMILESCNc1cc(P)c(OC)c(OC)c1.CS
InChIInChI=1S/C9H14NO2P.CH4S/c1-10-6-4-7(11-2)9(12-3)8(13)5-6;1-2/h4-5,10H,13H2,1-3H3;2H,1H3
InChIKeyAHYGHWBPOBJJGJ-UHFFFAOYSA-N
XLogP1.79
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-trimethoxy-2-(2,3,4-trimethoxy-6-phosphanylphenyl)phenyl]phosphane
CID 59989489
ethane;3,4,5-trimethoxy-N-[[2-methoxy-5-(methylamino)phenyl]methyl]aniline
CID 142222174
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
CID 171103061
CID 171103061
3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
N-methyl-5-(3,4,5-trimethoxyphenoxy)pyridin-3-amine
CID 104537032
1-N,2-N-bis(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 171934003
4,5-dimethoxy-3-N-methylbenzene-1,3-diamine
CID 163969412
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
2-amino-6-(4-methylphenyl)phenol;3,4,5-trimethoxy-N-methylaniline
CID 143641423
2-methoxy-4,5-dimethyl-N-(3,4,5-trimethoxyphenyl)aniline
CID 171920030
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol?
The IUPAC name of 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol (CID 145462557) is 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol.
What is the SMILES notation for 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol?
The canonical SMILES for 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol is CNc1cc(P)c(OC)c(OC)c1.CS.
What is the InChIKey of 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol?
The InChIKey is AHYGHWBPOBJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2P.CH4S/c1-10-6-4-7(11-2)9(12-3)8(13)5-6;1-2/h4-5,10H,13H2,1-3H3;2H,1H3.
What are the key properties of 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol?
3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol has a molecular weight of 247.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-methyl-5-phosphanylaniline;methanethiol is sourced from PubChem (CID 145462557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).