[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea

C13H18BrN3O2S — CID 57360365

IUPAC[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cc(Br)c(C=NNC(N)=S)cc1OCC
InChIInChI=1S/C13H18BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20)
InChIKeyQRQUDOFIYJJMRA-UHFFFAOYSA-N
MW360.28 g/mol
LogP2.80
Rot. Bonds7

About [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea

[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 57360365) has the molecular formula C13H18BrN3O2S and a molecular weight of 360.28 g/mol. Its IUPAC name is [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
PubChem CID57360365
Molecular FormulaC13H18BrN3O2S
Molecular Weight360.28 g/mol
Exact Mass359.03
IUPAC Name[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cc(Br)c(C=NNC(N)=S)cc1OCC
InChIInChI=1S/C13H18BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20)
InChIKeyQRQUDOFIYJJMRA-UHFFFAOYSA-N
XLogP2.80
TPSA68.87 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 ≤ 52.80
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)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 19617604
[(E)-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135851181
[(E)-[2-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]thiourea
CID 19579484
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
[(E)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]urea
CID 19617603
1-[(Z)-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6276989
[(E)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135851173
[3-[(carbamothioylhydrazinylidene)methyl]-4-ethoxyphenyl]boronic acid
CID 168535099
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154
[[2-propoxy-5-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168536005

Frequently Asked Questions

What is the IUPAC name of [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea (CID 57360365) is [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea is CCCOc1cc(Br)c(C=NNC(N)=S)cc1OCC.
What is the InChIKey of [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is QRQUDOFIYJJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2S/c1-3-5-19-12-7-10(14)9(6-11(12)18-4-2)8-16-17-13(15)20/h6-8H,3-5H2,1-2H3,(H3,15,17,20).
What are the key properties of [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea?
[(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 360.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 57360365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).