1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea

C18H14BrN3O2S — CID 171905530

IUPAC1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14BrN3O2S/c1-11(15-10-12-4-2-3-5-16(12)24-17(15)23)21-22-18(25)20-14-8-6-13(19)7-9-14/h2-10H,1H3,(H2,20,22,25)/b21-11+
InChIKeyHHZVNWJNWFJKCB-SRZZPIQSSA-N
MW416.30 g/mol
LogP4.27
Rot. Bonds3

About 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea

1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea (PubChem CID 171905530) has the molecular formula C18H14BrN3O2S and a molecular weight of 416.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
PubChem CID171905530
Molecular FormulaC18H14BrN3O2S
Molecular Weight416.30 g/mol
Exact Mass415.00
IUPAC Name1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H14BrN3O2S/c1-11(15-10-12-4-2-3-5-16(12)24-17(15)23)21-22-18(25)20-14-8-6-13(19)7-9-14/h2-10H,1H3,(H2,20,22,25)/b21-11+
InChIKeyHHZVNWJNWFJKCB-SRZZPIQSSA-N
XLogP4.27
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
N-(4-methylphenyl)-N'-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]propanediamide
CID 5387144
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
CID 11257786
6-bromo-3-[(E)-N-(3,4-dimethylanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 7295867
5-bromo-2-chloro-N-[[4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 2202133
methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
CID 11473345

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea (CID 171905530) is 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea?
The InChIKey is HHZVNWJNWFJKCB-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14BrN3O2S/c1-11(15-10-12-4-2-3-5-16(12)24-17(15)23)21-22-18(25)20-14-8-6-13(19)7-9-14/h2-10H,1H3,(H2,20,22,25)/b21-11+.
What are the key properties of 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea?
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea has a molecular weight of 416.30 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea is sourced from PubChem (CID 171905530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).