1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea

C10H12BrN3OS — CID 135589255

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C10H12BrN3OS/c1-2-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,12,14,16)/b13-6+
InChIKeyMCXGFZPJJONOHE-AWNIVKPZSA-N
MW302.20 g/mol
LogP1.97
Rot. Bonds3

About 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 135589255) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID135589255
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C10H12BrN3OS/c1-2-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,12,14,16)/b13-6+
InChIKeyMCXGFZPJJONOHE-AWNIVKPZSA-N
XLogP1.97
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

CID 135409268
CID 135409268
CID 135452581
CID 135452581
CID 135517193
CID 135517193
CID 800737
CID 800737
CID 135716914
CID 135716914
CID 6875391
CID 6875391
CID 135520604
CID 135520604
CID 135630339
CID 135630339
CID 135676314
CID 135676314
CID 135472967
CID 135472967
CID 135533444
CID 135533444
CID 135533447
CID 135533447

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea (CID 135589255) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is MCXGFZPJJONOHE-AWNIVKPZSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-2-12-10(16)14-13-6-7-5-8(11)3-4-9(7)15/h3-6,15H,2H2,1H3,(H2,12,14,16)/b13-6+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 302.20 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135589255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).