1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea

C10H11BrIN3OS — CID 137157534

IUPAC1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(O)c(I)c1
InChIInChI=1S/C10H11BrIN3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5-
InChIKeyDRRMZRCTWSLPEF-RZNTYIFUSA-N
MW428.09 g/mol
LogP2.58
Rot. Bonds3

About 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea

1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 137157534) has the molecular formula C10H11BrIN3OS and a molecular weight of 428.09 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
PubChem CID137157534
Molecular FormulaC10H11BrIN3OS
Molecular Weight428.09 g/mol
Exact Mass426.89
IUPAC Name1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(O)c(I)c1
InChIInChI=1S/C10H11BrIN3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5-
InChIKeyDRRMZRCTWSLPEF-RZNTYIFUSA-N
XLogP2.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.09
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
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
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375619
1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375763

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea (CID 137157534) is 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Br)c(O)c(I)c1.
What is the InChIKey of 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is DRRMZRCTWSLPEF-RZNTYIFUSA-N. The full InChI is InChI=1S/C10H11BrIN3OS/c1-2-13-10(17)15-14-5-6-3-7(11)9(16)8(12)4-6/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5-.
What are the key properties of 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 428.09 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 137157534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).