1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea

C17H13BrN2OS — CID 9234986

IUPAC1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESOc1cccc2c(NC(=S)Nc3cccc(Br)c3)cccc12
InChIInChI=1S/C17H13BrN2OS/c18-11-4-1-5-12(10-11)19-17(22)20-15-8-2-7-14-13(15)6-3-9-16(14)21/h1-10,21H,(H2,19,20,22)
InChIKeyGHQJYXSJRYEQPU-UHFFFAOYSA-N
MW373.28 g/mol
LogP5.12
Rot. Bonds2

About 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea

1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea (PubChem CID 9234986) has the molecular formula C17H13BrN2OS and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
PubChem CID9234986
Molecular FormulaC17H13BrN2OS
Molecular Weight373.28 g/mol
Exact Mass371.99
IUPAC Name1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
SMILESOc1cccc2c(NC(=S)Nc3cccc(Br)c3)cccc12
InChIInChI=1S/C17H13BrN2OS/c18-11-4-1-5-12(10-11)19-17(22)20-15-8-2-7-14-13(15)6-3-9-16(14)21/h1-10,21H,(H2,19,20,22)
InChIKeyGHQJYXSJRYEQPU-UHFFFAOYSA-N
XLogP5.12
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.28
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23960305
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(4-ethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23762652
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
2-[(5-hydroxynaphthalen-1-yl)carbamothioylamino]ethyl-dimethylazanium
CID 8617103
N-(3-acetylphenyl)-N'-(5-hydroxynaphthalen-1-yl)oxamide
CID 108509256
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
1-(2-ethoxyphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23938189
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(3-bromophenyl)thiourea
CID 118855499

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea (CID 9234986) is 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea is Oc1cccc2c(NC(=S)Nc3cccc(Br)c3)cccc12.
What is the InChIKey of 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
The InChIKey is GHQJYXSJRYEQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2OS/c18-11-4-1-5-12(10-11)19-17(22)20-15-8-2-7-14-13(15)6-3-9-16(14)21/h1-10,21H,(H2,19,20,22).
What are the key properties of 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea?
1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea has a molecular weight of 373.28 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea is sourced from PubChem (CID 9234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).