N-(phenanthren-9-ylcarbamothioyl)benzamide

C22H16N2OS — CID 1479750

IUPACN-(phenanthren-9-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cc2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2OS/c25-21(15-8-2-1-3-9-15)24-22(26)23-20-14-16-10-4-5-11-17(16)18-12-6-7-13-19(18)20/h1-14H,(H2,23,24,25,26)
InChIKeyBBKPGDUJRCAIAK-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.12
Rot. Bonds2

About N-(phenanthren-9-ylcarbamothioyl)benzamide

N-(phenanthren-9-ylcarbamothioyl)benzamide (PubChem CID 1479750) has the molecular formula C22H16N2OS and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(phenanthren-9-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(phenanthren-9-ylcarbamothioyl)benzamide
PubChem CID1479750
Molecular FormulaC22H16N2OS
Molecular Weight356.45 g/mol
Exact Mass356.10
IUPAC NameN-(phenanthren-9-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1cc2ccccc2c2ccccc12)c1ccccc1
InChIInChI=1S/C22H16N2OS/c25-21(15-8-2-1-3-9-15)24-22(26)23-20-14-16-10-4-5-11-17(16)18-12-6-7-13-19(18)20/h1-14H,(H2,23,24,25,26)
InChIKeyBBKPGDUJRCAIAK-UHFFFAOYSA-N
XLogP5.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
N-[(1-hydroxynaphthalen-2-yl)carbamothioyl]-3,5-dimethylbenzamide
CID 90205096
[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
CID 142919985
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012

Frequently Asked Questions

What is the IUPAC name of N-(phenanthren-9-ylcarbamothioyl)benzamide?
The IUPAC name of N-(phenanthren-9-ylcarbamothioyl)benzamide (CID 1479750) is N-(phenanthren-9-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(phenanthren-9-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(phenanthren-9-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1cc2ccccc2c2ccccc12)c1ccccc1.
What is the InChIKey of N-(phenanthren-9-ylcarbamothioyl)benzamide?
The InChIKey is BBKPGDUJRCAIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2OS/c25-21(15-8-2-1-3-9-15)24-22(26)23-20-14-16-10-4-5-11-17(16)18-12-6-7-13-19(18)20/h1-14H,(H2,23,24,25,26).
What are the key properties of N-(phenanthren-9-ylcarbamothioyl)benzamide?
N-(phenanthren-9-ylcarbamothioyl)benzamide has a molecular weight of 356.45 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenanthren-9-ylcarbamothioyl)benzamide is sourced from PubChem (CID 1479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).