1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea

C13H15BrN4OS — CID 135689914

IUPAC1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN4OS/c1-19-5-4-15-13(20)18-17-8-9-7-16-12-3-2-10(14)6-11(9)12/h2-3,6-8,16H,4-5H2,1H3,(H2,15,18,20)/b17-8+
InChIKeyYPEOCFKOBDIGIY-CAOOACKPSA-N
MW355.26 g/mol
LogP2.37
Rot. Bonds5

About 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135689914) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135689914
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C13H15BrN4OS/c1-19-5-4-15-13(20)18-17-8-9-7-16-12-3-2-10(14)6-11(9)12/h2-3,6-8,16H,4-5H2,1H3,(H2,15,18,20)/b17-8+
InChIKeyYPEOCFKOBDIGIY-CAOOACKPSA-N
XLogP2.37
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N'-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]pentanediamide
CID 135509604
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135489043
4-bromo-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135606782
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 4152229
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 135730990
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-chlorobenzamide
CID 136773544
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135755129

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 135689914) is 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C/c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is YPEOCFKOBDIGIY-CAOOACKPSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-19-5-4-15-13(20)18-17-8-9-7-16-12-3-2-10(14)6-11(9)12/h2-3,6-8,16H,4-5H2,1H3,(H2,15,18,20)/b17-8+.
What are the key properties of 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 355.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135689914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).