[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea

C10H12BrN3O2S — CID 6875568

IUPAC[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(/C=N/NC(N)=S)cc1Br
InChIInChI=1S/C10H12BrN3O2S/c1-15-8-4-9(16-2)7(11)3-6(8)5-13-14-10(12)17/h3-5H,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyJSMDSUAJJNISAI-WLRTZDKTSA-N
MW318.20 g/mol
LogP1.63
Rot. Bonds4

About [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea

[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6875568) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID6875568
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(/C=N/NC(N)=S)cc1Br
InChIInChI=1S/C10H12BrN3O2S/c1-15-8-4-9(16-2)7(11)3-6(8)5-13-14-10(12)17/h3-5H,1-2H3,(H3,12,14,17)/b13-5+
InChIKeyJSMDSUAJJNISAI-WLRTZDKTSA-N
XLogP1.63
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[(E)-(3,5-dibromo-2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 6874299
5-Bromo-2-isopropoxybenzaldehyde thiosemicarbazone
CID 5411864
4-[(5-bromo-2,4-dimethoxybenzylidene)amino]-5-ethyl-4H-1,2,4-triazole-3-thiol
CID 5350562
2,6-Dimethoxybenzaldehyde thiocarbamoylhydrazone
CID 9603208
{[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]amino}aminomethane-1-thione
CID 7695076
2-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 11267083
[(E)-(4-hydroxy-2-methoxy-phenyl)methyleneamino]thiourea
CID 135764758
1-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 9584612
5-Bromo-2,4-dimethoxybenzaldehyde oxime
CID 6870538
2-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 172965753
3-Bromo-4-methoxy benzaldehyde thiosemicarbazone
CID 700627
[(4-Hydroxy-2-methoxyphenyl)methylideneamino]thiourea
CID 3001278

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea (CID 6875568) is [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(OC)c(/C=N/NC(N)=S)cc1Br.
What is the InChIKey of [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is JSMDSUAJJNISAI-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-15-8-4-9(16-2)7(11)3-6(8)5-13-14-10(12)17/h3-5H,1-2H3,(H3,12,14,17)/b13-5+.
What are the key properties of [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea?
[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 318.20 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6875568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).