1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea

C13H11BrN4S — CID 162651981

IUPAC1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cccc(Br)n1)Nc1ccccc1
InChIInChI=1S/C13H11BrN4S/c14-12-8-4-7-11(16-12)9-15-18-13(19)17-10-5-2-1-3-6-10/h1-9H,(H2,17,18,19)/b15-9+
InChIKeyDDUNFNWAEYZZFQ-OQLLNIDSSA-N
MW335.23 g/mol
LogP3.16
Rot. Bonds3

About 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea

1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea (PubChem CID 162651981) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
PubChem CID162651981
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cccc(Br)n1)Nc1ccccc1
InChIInChI=1S/C13H11BrN4S/c14-12-8-4-7-11(16-12)9-15-18-13(19)17-10-5-2-1-3-6-10/h1-9H,(H2,17,18,19)/b15-9+
InChIKeyDDUNFNWAEYZZFQ-OQLLNIDSSA-N
XLogP3.16
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-phenylthiourea
CID 2727280
1-(4-bromophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 137250213
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(4,5-dibromofuran-2-yl)methylideneamino]-3-phenylthiourea
CID 1282032
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
CID 5471837

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea (CID 162651981) is 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1cccc(Br)n1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea?
The InChIKey is DDUNFNWAEYZZFQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-12-8-4-7-11(16-12)9-15-18-13(19)17-10-5-2-1-3-6-10/h1-9H,(H2,17,18,19)/b15-9+.
What are the key properties of 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea has a molecular weight of 335.23 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 162651981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).