(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea

C19H13BrN4OS — CID 135500122

IUPAC(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea
SMILESOc1c(/N=N/C(=S)Nc2cccc3ccccc23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H13BrN4OS/c20-12-8-9-16-14(10-12)17(25)18(21-16)23-24-19(26)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,21,25H,(H,22,26)/b24-23+
InChIKeyXPUQWEWLEPFQGQ-WCWDXBQESA-N
MW425.31 g/mol
LogP6.27
Rot. Bonds2

About (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea

(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea (PubChem CID 135500122) has the molecular formula C19H13BrN4OS and a molecular weight of 425.31 g/mol. Its IUPAC name is (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea
PubChem CID135500122
Molecular FormulaC19H13BrN4OS
Molecular Weight425.31 g/mol
Exact Mass424.00
IUPAC Name(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea
SMILESOc1c(/N=N/C(=S)Nc2cccc3ccccc23)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H13BrN4OS/c20-12-8-9-16-14(10-12)17(25)18(21-16)23-24-19(26)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,21,25H,(H,22,26)/b24-23+
InChIKeyXPUQWEWLEPFQGQ-WCWDXBQESA-N
XLogP6.27
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-hydroxy-1H-indol-2-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 173009127
1-[(3-hydroxy-5-nitro-1H-indol-2-yl)imino]-3-(4-methoxyphenyl)thiourea
CID 173009183
1-(2,3-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4311007
1-(2-hydroxy-1H-indol-3-yl)-3-phenyliminothiourea
CID 716487
9H-carbazole;3,6-dibromo-9H-carbazole
CID 159453130
6-bromo-4-naphthalen-1-yl-1H-quinolin-2-one
CID 25258121
1-(2,4-dimethylphenyl)-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
CID 4269744
1-amino-3-naphthalen-1-yliminothiourea
CID 88755624
4-hydroxy-N-naphthalen-1-yl-2-oxo-1H-quinoline-3-carboxamide
CID 54686480
1-naphthalen-1-yl-3-(propan-2-ylideneamino)thiourea
CID 15758488
1-(3,5-dibromo-4-hydroxyphenyl)-3-naphthalen-1-ylurea
CID 69011660
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea?
The IUPAC name of (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea (CID 135500122) is (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea.
What is the SMILES notation for (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea?
The canonical SMILES for (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea is Oc1c(/N=N/C(=S)Nc2cccc3ccccc23)[nH]c2ccc(Br)cc12.
What is the InChIKey of (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea?
The InChIKey is XPUQWEWLEPFQGQ-WCWDXBQESA-N. The full InChI is InChI=1S/C19H13BrN4OS/c20-12-8-9-16-14(10-12)17(25)18(21-16)23-24-19(26)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,21,25H,(H,22,26)/b24-23+.
What are the key properties of (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea?
(1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea has a molecular weight of 425.31 g/mol, XLogP of 6.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(5-bromo-3-hydroxy-1H-indol-2-yl)imino]-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 135500122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).