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

C14H13BrN4S — CID 54757236

IUPAC1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C14H13BrN4S/c1-16-14(20)19-18-13(12-4-2-3-9-17-12)10-5-7-11(15)8-6-10/h2-9H,1H3,(H2,16,19,20)/b18-13+
InChIKeyLMPHCAITSQHHHG-QGOAFFKASA-N
MW349.26 g/mol
LogP2.69
Rot. Bonds3

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

1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea (PubChem CID 54757236) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
PubChem CID54757236
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C14H13BrN4S/c1-16-14(20)19-18-13(12-4-2-3-9-17-12)10-5-7-11(15)8-6-10/h2-9H,1H3,(H2,16,19,20)/b18-13+
InChIKeyLMPHCAITSQHHHG-QGOAFFKASA-N
XLogP2.69
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 52.69
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-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
1-[(2-hydroxyphenyl)methylideneamino]-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3037709
1-methyl-3-[(Z)-[(6-methyl-2-pyridinyl)-phenylmethylidene]amino]thiourea
CID 71552673
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 143919676
4-bromo-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzenesulfonamide
CID 6515871
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
1-(3-chlorophenyl)-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005029
4-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4586185

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea (CID 54757236) is 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea is CNC(=S)N/N=C(\c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea?
The InChIKey is LMPHCAITSQHHHG-QGOAFFKASA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-16-14(20)19-18-13(12-4-2-3-9-17-12)10-5-7-11(15)8-6-10/h2-9H,1H3,(H2,16,19,20)/b18-13+.
What are the key properties of 1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea?
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea has a molecular weight of 349.26 g/mol, XLogP of 2.69, 3 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-methylthiourea is sourced from PubChem (CID 54757236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).