1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea

C13H11Br2N3O2S — CID 135472972

IUPAC1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br
InChIInChI=1S/C13H11Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h1-6,19H,7H2,(H2,16,18,21)/b17-6+
InChIKeyNXYHMVNOZCEPCO-UBKPWBPPSA-N
MW433.13 g/mol
LogP3.51
Rot. Bonds4

About 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea

1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 135472972) has the molecular formula C13H11Br2N3O2S and a molecular weight of 433.13 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
PubChem CID135472972
Molecular FormulaC13H11Br2N3O2S
Molecular Weight433.13 g/mol
Exact Mass430.89
IUPAC Name1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESOc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br
InChIInChI=1S/C13H11Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h1-6,19H,7H2,(H2,16,18,21)/b17-6+
InChIKeyNXYHMVNOZCEPCO-UBKPWBPPSA-N
XLogP3.51
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.13
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N1-(2-furylmethyl)-2-(2-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566143
4-hydroxybenzaldehyde N-(2-furylmethyl)thiosemicarbazone
CID 135472957
5-(3-bromophenyl)-N-(furan-2-ylmethyl)-3,4-dihydropyrazole-2-carbothioamide
CID 11068494
(1E)-1-(3-bromophenyl)propan-1-one N-(2-furylmethyl)thiosemicarbazone
CID 11068551
2-BR-4-(((3-(2-Furyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-6-methoxyphenol
CID 135630260
1-(Furan-2-ylmethyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2725421
4-[(1E)-2-({[(2-furylmethyl)amino]thioxomethyl}amino)-2-azavinyl]-2-methoxyphe nol
CID 135472973
Benzaldehyde 4-furfurylthiosemicarbazone
CID 959184
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 1187870
4-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5451019
4-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 6865491
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 8981721

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea (CID 135472972) is 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea is Oc1c(Br)cc(/C=N/NC(=S)NCc2ccco2)cc1Br.
What is the InChIKey of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is NXYHMVNOZCEPCO-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H11Br2N3O2S/c14-10-4-8(5-11(15)12(10)19)6-17-18-13(21)16-7-9-2-1-3-20-9/h1-6,19H,7H2,(H2,16,18,21)/b17-6+.
What are the key properties of 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea?
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 433.13 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 135472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).