4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione

C16H11N3S — CID 135541581

IUPAC4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione
SMILESS=c1[nH]nc(-c2ccccc2)c2[nH]c3ccccc3c12
InChIInChI=1S/C16H11N3S/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-9,17H,(H,19,20)
InChIKeyXCMPOIWWEGPJBW-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.44
Rot. Bonds1

About 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione

4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione (PubChem CID 135541581) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione.

Molecular Properties

Compound Name4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione
PubChem CID135541581
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione
SMILESS=c1[nH]nc(-c2ccccc2)c2[nH]c3ccccc3c12
InChIInChI=1S/C16H11N3S/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-9,17H,(H,19,20)
InChIKeyXCMPOIWWEGPJBW-UHFFFAOYSA-N
XLogP4.44
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1,5-dihydropyrazolo[4,5-c]quinolin-4-one
CID 136740229
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10638837
fluoroform;3-phenyl-1H-indazole
CID 160622015
6,11-diphenyl-5H-benzo[b]carbazole
CID 10785338
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
4-(4-chlorophenyl)-2H-phthalazine-1-thione
CID 4738180
2-(7H-indolo[2,3-c]quinolin-6-yl)phenol
CID 135931779
3-(3,5-diphenylphenyl)-1H-indazole
CID 142357512
1-naphthalen-2-yl-3,5-dihydropyridazino[4,5-b]indol-4-one
CID 135900483
2-methoxy-6-phenyl-11H-indolo[3,2-c]quinoline
CID 122216052
4-quinoxalin-2-yl-2,5-dihydropyridazino[4,5-b]indol-1-one
CID 135900468
1-bromo-4-phenyl-9H-carbazole
CID 152676128

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione?
The IUPAC name of 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione (CID 135541581) is 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione.
What is the SMILES notation for 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione?
The canonical SMILES for 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione is S=c1[nH]nc(-c2ccccc2)c2[nH]c3ccccc3c12.
What is the InChIKey of 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione?
The InChIKey is XCMPOIWWEGPJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c20-16-13-11-8-4-5-9-12(11)17-15(13)14(18-19-16)10-6-2-1-3-7-10/h1-9,17H,(H,19,20).
What are the key properties of 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione?
4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione has a molecular weight of 277.35 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,5-dihydropyridazino[4,5-b]indole-1-thione is sourced from PubChem (CID 135541581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).