1-cinnolin-8-yl-3-phenylthiourea

C15H12N4S — CID 173148120

IUPAC1-cinnolin-8-yl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1cccc2ccnnc12
InChIInChI=1S/C15H12N4S/c20-15(17-12-6-2-1-3-7-12)18-13-8-4-5-11-9-10-16-19-14(11)13/h1-10H,(H2,17,18,20)
InChIKeyCTBHTNSNUIFLED-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.44
Rot. Bonds2

About 1-cinnolin-8-yl-3-phenylthiourea

1-cinnolin-8-yl-3-phenylthiourea (PubChem CID 173148120) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-cinnolin-8-yl-3-phenylthiourea.

Molecular Properties

Compound Name1-cinnolin-8-yl-3-phenylthiourea
PubChem CID173148120
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name1-cinnolin-8-yl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1cccc2ccnnc12
InChIInChI=1S/C15H12N4S/c20-15(17-12-6-2-1-3-7-12)18-13-8-4-5-11-9-10-16-19-14(11)13/h1-10H,(H2,17,18,20)
InChIKeyCTBHTNSNUIFLED-UHFFFAOYSA-N
XLogP3.44
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
1-(2,3-dihydro-1H-inden-5-yl)-3-quinolin-8-ylthiourea
CID 75479835
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
2-N-phenyl-1-N-quinolin-8-ylcyclopropane-1,2-dicarboxamide
CID 109140873
1-(2,2-dioxo-3,4-dihydro-1H-2λ6,1,4-benzothiadiazin-8-yl)-3-phenylthiourea
CID 18435556
cinnolin-8-ol;ethane
CID 136607752
1-phenyl-3-[2-[2-[2-(phenylcarbamothioylamino)phenoxy]ethoxy]phenyl]thiourea
CID 10346407
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
methyl cinnoline-8-carboxylate
CID 133080920
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
CID 3032486

Frequently Asked Questions

What is the IUPAC name of 1-cinnolin-8-yl-3-phenylthiourea?
The IUPAC name of 1-cinnolin-8-yl-3-phenylthiourea (CID 173148120) is 1-cinnolin-8-yl-3-phenylthiourea.
What is the SMILES notation for 1-cinnolin-8-yl-3-phenylthiourea?
The canonical SMILES for 1-cinnolin-8-yl-3-phenylthiourea is S=C(Nc1ccccc1)Nc1cccc2ccnnc12.
What is the InChIKey of 1-cinnolin-8-yl-3-phenylthiourea?
The InChIKey is CTBHTNSNUIFLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c20-15(17-12-6-2-1-3-7-12)18-13-8-4-5-11-9-10-16-19-14(11)13/h1-10H,(H2,17,18,20).
What are the key properties of 1-cinnolin-8-yl-3-phenylthiourea?
1-cinnolin-8-yl-3-phenylthiourea has a molecular weight of 280.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cinnolin-8-yl-3-phenylthiourea is sourced from PubChem (CID 173148120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).