2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide

C18H21N3OS — CID 123888060

IUPAC2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESC/N=C/c1cccc(-c2cccnc2C=NS(=O)C(C)(C)C)c1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)23(22)21-13-17-16(9-6-10-20-17)15-8-5-7-14(11-15)12-19-4/h5-13H,1-4H3/b19-12+,21-13?
InChIKeyDXUMEUPCHCTCIZ-BWJCRUAASA-N
MW327.45 g/mol
LogP3.68
Rot. Bonds4

About 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide

2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide (PubChem CID 123888060) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide
PubChem CID123888060
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide
SMILESC/N=C/c1cccc(-c2cccnc2C=NS(=O)C(C)(C)C)c1
InChIInChI=1S/C18H21N3OS/c1-18(2,3)23(22)21-13-17-16(9-6-10-20-17)15-8-5-7-14(11-15)12-19-4/h5-13H,1-4H3/b19-12+,21-13?
InChIKeyDXUMEUPCHCTCIZ-BWJCRUAASA-N
XLogP3.68
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NE,R)-2-methyl-N-[(3-methylphenyl)methylidene]propane-2-sulfinamide
CID 155662866
(R)-N-[[3-(5-chlorothiophen-2-yl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 135366544
(NE,R)-N-[(3-iodophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 176889509
(NE,R)-N-[(3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 87105645
(NE,R)-2-methyl-N-[[3-(3-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135367476
(R)-2-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methylidene]propane-2-sulfinamide
CID 123995263
(NE,R)-2-methyl-N-[(4-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 164536455
(R)-2-methyl-N-[[3-(4-methylphenoxy)phenyl]methylidene]propane-2-sulfinamide
CID 135366756
(NE)-N-[[3-(difluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 139428074
(R)-N-[(2-bromo-4-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;(R)-2-methylpropane-2-sulfinamide
CID 158543478
(R)-2-methyl-N-[(5-pyridin-2-ylthiophen-2-yl)methylidene]propane-2-sulfinamide
CID 123911781
(R)-2-methyl-N-[(6-phenyl-2-pyridinyl)methylidene]propane-2-sulfinamide
CID 135366325

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide (CID 123888060) is 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide is C/N=C/c1cccc(-c2cccnc2C=NS(=O)C(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide?
The InChIKey is DXUMEUPCHCTCIZ-BWJCRUAASA-N. The full InChI is InChI=1S/C18H21N3OS/c1-18(2,3)23(22)21-13-17-16(9-6-10-20-17)15-8-5-7-14(11-15)12-19-4/h5-13H,1-4H3/b19-12+,21-13?.
What are the key properties of 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide?
2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide has a molecular weight of 327.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[3-(methyliminomethyl)phenyl]-2-pyridinyl]methylidene]propane-2-sulfinamide is sourced from PubChem (CID 123888060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).