3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide

C18H16N2O3S — CID 132567930

IUPAC3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide
SMILESO=C1c2cc([N+](=O)[O-])ccc2CCCC1C(=S)Nc1ccccc1
InChIInChI=1S/C18H16N2O3S/c21-17-15(18(24)19-13-6-2-1-3-7-13)8-4-5-12-9-10-14(20(22)23)11-16(12)17/h1-3,6-7,9-11,15H,4-5,8H2,(H,19,24)
InChIKeyIXSADSIASBRUIG-UHFFFAOYSA-N
MW340.40 g/mol
LogP4.17
Rot. Bonds3

About 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide

3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide (PubChem CID 132567930) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide.

Molecular Properties

Compound Name3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide
PubChem CID132567930
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide
SMILESO=C1c2cc([N+](=O)[O-])ccc2CCCC1C(=S)Nc1ccccc1
InChIInChI=1S/C18H16N2O3S/c21-17-15(18(24)19-13-6-2-1-3-7-13)8-4-5-12-9-10-14(20(22)23)11-16(12)17/h1-3,6-7,9-11,15H,4-5,8H2,(H,19,24)
InChIKeyIXSADSIASBRUIG-UHFFFAOYSA-N
XLogP4.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1S,3E)-3-benzylidene-N-(4-nitrophenyl)-2-oxocyclohexane-1-carbothioamide
CID 7745872
3-nitro-9,10-dihydrophenanthrene
CID 614448
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
3-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 74650206
N-(3-nitrophenyl)-2,4-dioxo-4-[(1R)-2-oxocyclopentyl]butanamide
CID 124545321
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
CID 57245606
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide?
The IUPAC name of 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide (CID 132567930) is 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide.
What is the SMILES notation for 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide?
The canonical SMILES for 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide is O=C1c2cc([N+](=O)[O-])ccc2CCCC1C(=S)Nc1ccccc1.
What is the InChIKey of 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide?
The InChIKey is IXSADSIASBRUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-17-15(18(24)19-13-6-2-1-3-7-13)8-4-5-12-9-10-14(20(22)23)11-16(12)17/h1-3,6-7,9-11,15H,4-5,8H2,(H,19,24).
What are the key properties of 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide?
3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide has a molecular weight of 340.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-oxo-N-phenyl-6,7,8,9-tetrahydrobenzo[7]annulene-6-carbothioamide is sourced from PubChem (CID 132567930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).