[(5-bromo-1H-indol-3-yl)amino]thiourea

C9H9BrN4S — CID 90912346

IUPAC[(5-bromo-1H-indol-3-yl)amino]thiourea
SMILESNC(=S)NNc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H9BrN4S/c10-5-1-2-7-6(3-5)8(4-12-7)13-14-9(11)15/h1-4,12-13H,(H3,11,14,15)
InChIKeyQJISMMNYLHEEME-UHFFFAOYSA-N
MW285.17 g/mol
LogP2.09
Rot. Bonds2

About [(5-bromo-1H-indol-3-yl)amino]thiourea

[(5-bromo-1H-indol-3-yl)amino]thiourea (PubChem CID 90912346) has the molecular formula C9H9BrN4S and a molecular weight of 285.17 g/mol. Its IUPAC name is [(5-bromo-1H-indol-3-yl)amino]thiourea.

Molecular Properties

Compound Name[(5-bromo-1H-indol-3-yl)amino]thiourea
PubChem CID90912346
Molecular FormulaC9H9BrN4S
Molecular Weight285.17 g/mol
Exact Mass283.97
IUPAC Name[(5-bromo-1H-indol-3-yl)amino]thiourea
SMILESNC(=S)NNc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C9H9BrN4S/c10-5-1-2-7-6(3-5)8(4-12-7)13-14-9(11)15/h1-4,12-13H,(H3,11,14,15)
InChIKeyQJISMMNYLHEEME-UHFFFAOYSA-N
XLogP2.09
TPSA65.87 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide
CID 24801997
3-amino-6-bromo-1H-quinoline-4-thione
CID 43621506
(2S)-2-[(5-bromo-1H-indol-3-yl)amino]propanamide;2,2,2-trifluoroacetic acid
CID 24801996
1,2-bis(5-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 69439956
N-[(5-bromo-1H-indol-3-yl)methyl]hydroxylamine
CID 82622001
5-bromo-1H-indole-3-carbohydrazide
CID 156904296
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
2-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]guanidine
CID 135460270
5-bromo-N-methyl-1H-indole-3-carboxamide
CID 142746507
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
2-(5-bromo-1H-indol-3-yl)ethanamine;methane
CID 139467696
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-1H-indol-3-yl)amino]thiourea?
The IUPAC name of [(5-bromo-1H-indol-3-yl)amino]thiourea (CID 90912346) is [(5-bromo-1H-indol-3-yl)amino]thiourea.
What is the SMILES notation for [(5-bromo-1H-indol-3-yl)amino]thiourea?
The canonical SMILES for [(5-bromo-1H-indol-3-yl)amino]thiourea is NC(=S)NNc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of [(5-bromo-1H-indol-3-yl)amino]thiourea?
The InChIKey is QJISMMNYLHEEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4S/c10-5-1-2-7-6(3-5)8(4-12-7)13-14-9(11)15/h1-4,12-13H,(H3,11,14,15).
What are the key properties of [(5-bromo-1H-indol-3-yl)amino]thiourea?
[(5-bromo-1H-indol-3-yl)amino]thiourea has a molecular weight of 285.17 g/mol, XLogP of 2.09, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-1H-indol-3-yl)amino]thiourea is sourced from PubChem (CID 90912346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).