formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol

C20H20N2O3S — CID 142303722

IUPACformic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol
SMILESCc1cccc(NCc2cc(Oc3cccnc3)ccc2S)c1.O=CO
InChIInChI=1S/C19H18N2OS.CH2O2/c1-14-4-2-5-16(10-14)21-12-15-11-17(7-8-19(15)23)22-18-6-3-9-20-13-18;2-1-3/h2-11,13,21,23H,12H2,1H3;1H,(H,2,3)
InChIKeyAWDBJBPMPPTTGD-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.78
Rot. Bonds5

About formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol

formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol (PubChem CID 142303722) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol.

Molecular Properties

Compound Nameformic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol
PubChem CID142303722
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Nameformic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol
SMILESCc1cccc(NCc2cc(Oc3cccnc3)ccc2S)c1.O=CO
InChIInChI=1S/C19H18N2OS.CH2O2/c1-14-4-2-5-16(10-14)21-12-15-11-17(7-8-19(15)23)22-18-6-3-9-20-13-18;2-1-3/h2-11,13,21,23H,12H2,1H3;1H,(H,2,3)
InChIKeyAWDBJBPMPPTTGD-UHFFFAOYSA-N
XLogP4.78
TPSA71.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;3-(3-methylphenoxy)pyridine
CID 117068642
2-[(3-chloroanilino)methyl]-4-pyridin-3-yloxybenzenesulfinic acid
CID 134343115
N-[[3-(aminomethyl)-4-pyridinyl]methyl]-3-methylaniline
CID 105484928
N-(3-methylphenyl)-2-pyridin-3-yloxyacetamide
CID 110856684
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884
3-methyl-N-[(2-methyl-3-pyridinyl)methyl]aniline
CID 115671114
2-methyl-4-pyridin-3-yloxybenzaldehyde
CID 62135095
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
2-methyl-4-pyridin-3-yloxyaniline;hydrochloride
CID 156593409
2-methyl-N-[(2-methyl-4-pyridin-3-yloxyphenyl)methyl]propan-1-amine
CID 63072149
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
N-(3-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213141

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol?
The IUPAC name of formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol (CID 142303722) is formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol.
What is the SMILES notation for formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol?
The canonical SMILES for formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol is Cc1cccc(NCc2cc(Oc3cccnc3)ccc2S)c1.O=CO.
What is the InChIKey of formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol?
The InChIKey is AWDBJBPMPPTTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS.CH2O2/c1-14-4-2-5-16(10-14)21-12-15-11-17(7-8-19(15)23)22-18-6-3-9-20-13-18;2-1-3/h2-11,13,21,23H,12H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol?
formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol has a molecular weight of 368.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[(3-methylanilino)methyl]-4-pyridin-3-yloxybenzenethiol is sourced from PubChem (CID 142303722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).