1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C12H16BrN3O3S — CID 4237035

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H16BrN3O3S/c1-18-4-3-14-12(20)16-15-7-8-5-9(13)11(17)10(6-8)19-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,20)
InChIKeySSAWHIXHNLYSDQ-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.61
Rot. Bonds6

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 4237035) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID4237035
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C12H16BrN3O3S/c1-18-4-3-14-12(20)16-15-7-8-5-9(13)11(17)10(6-8)19-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,20)
InChIKeySSAWHIXHNLYSDQ-UHFFFAOYSA-N
XLogP1.61
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Related Compounds

1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 4237035) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is SSAWHIXHNLYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-18-4-3-14-12(20)16-15-7-8-5-9(13)11(17)10(6-8)19-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,20).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 362.25 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 4237035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).