1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

C15H16N4S — CID 6509755

IUPAC1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13/h3-11H,2H2,1H3,(H2,16,19,20)/b18-14+
InChIKeyZKCWDEAIMIMCAK-NBVRZTHBSA-N
MW284.39 g/mol
LogP2.32
Rot. Bonds4

About 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 6509755) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID6509755
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C15H16N4S/c1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13/h3-11H,2H2,1H3,(H2,16,19,20)/b18-14+
InChIKeyZKCWDEAIMIMCAK-NBVRZTHBSA-N
XLogP2.32
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
CID 158902035
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
bis(N'-ethyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);iron(2+)
CID 16749582
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
1-[(2-hydroxyphenyl)methylideneamino]-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3037709
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 143919676

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (CID 6509755) is 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is CCNC(=S)N/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is ZKCWDEAIMIMCAK-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H16N4S/c1-2-16-15(20)19-18-14(12-8-4-3-5-9-12)13-10-6-7-11-17-13/h3-11H,2H2,1H3,(H2,16,19,20)/b18-14+.
What are the key properties of 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 284.39 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 6509755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).