methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate

C14H13N3S2 — CID 5406315

IUPACmethyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
SMILESCSC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C14H13N3S2/c1-19-14(18)17-16-13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-10H,1H3,(H,17,18)/b16-13+
InChIKeyUIILRWXOQVCBIG-DTQAZKPQSA-N
MW287.41 g/mol
LogP3.07
Rot. Bonds3

About methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate

methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate (PubChem CID 5406315) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
PubChem CID5406315
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
SMILESCSC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C14H13N3S2/c1-19-14(18)17-16-13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-10H,1H3,(H,17,18)/b16-13+
InChIKeyUIILRWXOQVCBIG-DTQAZKPQSA-N
XLogP3.07
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethionamide
CID 2761171
Pheniramine
CID 4761
Prothionamide
CID 666418
2-(3-Phenylpropyl)Pyridine
CID 459494
Lanicemine
CID 9794203
4-Acetylpyridine thiosemicarbazone
CID 9561388
2-Phenylpyridine
CID 13887
2-(Phenylmethyl)pyridine
CID 7581
Hydrazinecarbothioamide, 2-(1-(3-pyridinyl)ethylidene)-, (E)-
CID 5743115
(2E)-2-(1-(2-Pyridinyl)ethylidene)hydrazinecarbothioamide
CID 5480198
methyl N-((E)-1-pyridin-2-ylethylideneamino)carbamodithioate
CID 5947235
4-(Pyridin-2-yl)aniline
CID 459518

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate?
The IUPAC name of methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate (CID 5406315) is methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate is CSC(=S)N/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate?
The InChIKey is UIILRWXOQVCBIG-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-19-14(18)17-16-13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-10H,1H3,(H,17,18)/b16-13+.
What are the key properties of methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate?
methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate has a molecular weight of 287.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate is sourced from PubChem (CID 5406315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).