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

C12H16BrN3OS — CID 135846338

IUPAC1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\CC)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrN3OS/c1-3-10(15-16-12(18)14-4-2)9-7-8(13)5-6-11(9)17/h5-7,17H,3-4H2,1-2H3,(H2,14,16,18)/b15-10+
InChIKeySIXCFGZYVQWFCM-XNTDXEJSSA-N
MW330.25 g/mol
LogP2.75
Rot. Bonds4

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

1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea (PubChem CID 135846338) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
PubChem CID135846338
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(\CC)c1cc(Br)ccc1O
InChIInChI=1S/C12H16BrN3OS/c1-3-10(15-16-12(18)14-4-2)9-7-8(13)5-6-11(9)17/h5-7,17H,3-4H2,1-2H3,(H2,14,16,18)/b15-10+
InChIKeySIXCFGZYVQWFCM-XNTDXEJSSA-N
XLogP2.75
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.75
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

1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
N-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135674764
4-bromo-2-[C-ethyl-N-[(1-methylbenzimidazol-2-yl)amino]carbonimidoyl]phenol
CID 136577172
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135758728
5-bromo-N,N-diethyl-2-hydroxybenzamide;N-ethylethanamine
CID 157374545
1-(3,4-dimethoxyphenyl)-3-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]thiourea
CID 135846458
1-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 11068551
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea (CID 135846338) is 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C(\CC)c1cc(Br)ccc1O.
What is the InChIKey of 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea?
The InChIKey is SIXCFGZYVQWFCM-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-3-10(15-16-12(18)14-4-2)9-7-8(13)5-6-11(9)17/h5-7,17H,3-4H2,1-2H3,(H2,14,16,18)/b15-10+.
What are the key properties of 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea?
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea has a molecular weight of 330.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135846338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).