1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

C13H18BrN3O2S — CID 2725139

IUPAC1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NN=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrN3O2S/c1-18-7-3-6-15-13(20)17-16-9-10-4-5-12(19-2)11(14)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,17,20)
InChIKeyKDFYTGRHGWJNFJ-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.29
Rot. Bonds7

About 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 2725139) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID2725139
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NN=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C13H18BrN3O2S/c1-18-7-3-6-15-13(20)17-16-9-10-4-5-12(19-2)11(14)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,17,20)
InChIKeyKDFYTGRHGWJNFJ-UHFFFAOYSA-N
XLogP2.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 2725139) is 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NN=Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is KDFYTGRHGWJNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-18-7-3-6-15-13(20)17-16-9-10-4-5-12(19-2)11(14)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,15,17,20).
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 360.28 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2725139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).