N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline

C20H22N4OS — CID 163369357

IUPACN-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline
SMILESC/N=C1\CC=C(c2cc(NSc3cc(C)cnc3OC)ccc2C)C=N1
InChIInChI=1S/C20H22N4OS/c1-13-9-18(20(25-4)23-11-13)26-24-16-7-5-14(2)17(10-16)15-6-8-19(21-3)22-12-15/h5-7,9-12,24H,8H2,1-4H3/b21-19+
InChIKeyCXXGIMQTLMEOHH-XUTLUUPISA-N
MW366.49 g/mol
LogP4.71
Rot. Bonds5

About N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline

N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline (PubChem CID 163369357) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline.

Molecular Properties

Compound NameN-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline
PubChem CID163369357
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline
SMILESC/N=C1\CC=C(c2cc(NSc3cc(C)cnc3OC)ccc2C)C=N1
InChIInChI=1S/C20H22N4OS/c1-13-9-18(20(25-4)23-11-13)26-24-16-7-5-14(2)17(10-16)15-6-8-19(21-3)22-12-15/h5-7,9-12,24H,8H2,1-4H3/b21-19+
InChIKeyCXXGIMQTLMEOHH-XUTLUUPISA-N
XLogP4.71
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline?
The IUPAC name of N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline (CID 163369357) is N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline.
What is the SMILES notation for N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline?
The canonical SMILES for N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline is C/N=C1\CC=C(c2cc(NSc3cc(C)cnc3OC)ccc2C)C=N1.
What is the InChIKey of N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline?
The InChIKey is CXXGIMQTLMEOHH-XUTLUUPISA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-9-18(20(25-4)23-11-13)26-24-16-7-5-14(2)17(10-16)15-6-8-19(21-3)22-12-15/h5-7,9-12,24H,8H2,1-4H3/b21-19+.
What are the key properties of N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline?
N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline has a molecular weight of 366.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methyl-3-pyridinyl)sulfanyl]-4-methyl-3-(2-methylimino-3H-pyridin-5-yl)aniline is sourced from PubChem (CID 163369357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).