bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea

C13H12N2OS — CID 21412665

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
SMILESNC(=S)N(O)c1ccccc1.c1cc2ccc1=2
InChIInChI=1S/C7H8N2OS.C6H4/c8-7(11)9(10)6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5,10H,(H2,8,11);1-4H
InChIKeyZCSCGTPVKXTWPP-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.41
Rot. Bonds1

About bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea

bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea (PubChem CID 21412665) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
PubChem CID21412665
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea
SMILESNC(=S)N(O)c1ccccc1.c1cc2ccc1=2
InChIInChI=1S/C7H8N2OS.C6H4/c8-7(11)9(10)6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5,10H,(H2,8,11);1-4H
InChIKeyZCSCGTPVKXTWPP-UHFFFAOYSA-N
XLogP2.41
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

methyl N-hydroxy-N-phenylcarbamodithioate
CID 134883426
1,1-dibenzylthiourea
CID 3517261
N-hydroxy-N-phenylbenzamide;tungsten
CID 159148219
4-bromo-N-hydroxy-N-phenylbenzamide
CID 25115715
N-(4-bromophenyl)-N-hydroxybenzenecarbothioamide
CID 15818186
1-(dimethylsulfamoyl)-1-phenylthiourea
CID 87439400
1,1-diphenylurea
CID 174849888
potassium N,N-diphenylcarbamodithioate
CID 23672385
phenol;thiourea
CID 88698794
N-hydroxy-N-phenyl-1H-pyrrole-2-carboxamide
CID 22360432
N-hydroxy-N-phenylprop-2-enamide
CID 11367183
1,1-bis(2-fluorophenyl)thiourea
CID 174710543

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea (CID 21412665) is bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea is NC(=S)N(O)c1ccccc1.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea?
The InChIKey is ZCSCGTPVKXTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS.C6H4/c8-7(11)9(10)6-4-2-1-3-5-6;1-2-6-4-3-5(1)6/h1-5,10H,(H2,8,11);1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea?
bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea has a molecular weight of 244.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;1-hydroxy-1-phenylthiourea is sourced from PubChem (CID 21412665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).