1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea

C15H15BrN4S — CID 54757237

IUPAC1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C15H15BrN4S/c1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11/h3-10H,2H2,1H3,(H2,17,20,21)/b19-14+
InChIKeyAKGAEWIIODEGJF-XMHGGMMESA-N
MW363.28 g/mol
LogP3.08
Rot. Bonds4

About 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea

1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea (PubChem CID 54757237) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
PubChem CID54757237
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC Name1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C15H15BrN4S/c1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11/h3-10H,2H2,1H3,(H2,17,20,21)/b19-14+
InChIKeyAKGAEWIIODEGJF-XMHGGMMESA-N
XLogP3.08
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.08
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-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
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
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
1-[(2-hydroxyphenyl)methylideneamino]-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3037709
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea (CID 54757237) is 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea is CCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
The InChIKey is AKGAEWIIODEGJF-XMHGGMMESA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-2-17-15(21)20-19-14(13-5-3-4-10-18-13)11-6-8-12(16)9-7-11/h3-10H,2H2,1H3,(H2,17,20,21)/b19-14+.
What are the key properties of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea?
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea has a molecular weight of 363.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea is sourced from PubChem (CID 54757237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).