1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea

C10H12BrN3O2S — CID 2789867

IUPAC1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C10H12BrN3O2S/c1-12-10(17)14-13-5-6-3-7(11)9(15)8(4-6)16-2/h3-5,15H,1-2H3,(H2,12,14,17)
InChIKeyZOQSUNIWUBOAHK-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.59
Rot. Bonds3

About 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea

1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 2789867) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID2789867
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C10H12BrN3O2S/c1-12-10(17)14-13-5-6-3-7(11)9(15)8(4-6)16-2/h3-5,15H,1-2H3,(H2,12,14,17)
InChIKeyZOQSUNIWUBOAHK-UHFFFAOYSA-N
XLogP1.59
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.59
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

[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
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
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 135579888
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 135579559
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea (CID 2789867) is 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is ZOQSUNIWUBOAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-12-10(17)14-13-5-6-3-7(11)9(15)8(4-6)16-2/h3-5,15H,1-2H3,(H2,12,14,17).
What are the key properties of 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 318.20 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 2789867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).