2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

C27H21N3O2S — CID 6122169

IUPAC2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-25(18-17-20-11-8-10-19-9-4-5-14-22(19)20)30-27(33)29-24-16-7-6-15-23(24)26(32)28-21-12-2-1-3-13-21/h1-18H,(H,28,32)(H2,29,30,31,33)/b18-17+
InChIKeyMVKXGYFBTZOGMF-ISLYRVAYSA-N
MW451.55 g/mol
LogP5.62
Rot. Bonds5

About 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide

2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (PubChem CID 6122169) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
PubChem CID6122169
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC Name2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-25(18-17-20-11-8-10-19-9-4-5-14-22(19)20)30-27(33)29-24-16-7-6-15-23(24)26(32)28-21-12-2-1-3-13-21/h1-18H,(H,28,32)(H2,29,30,31,33)/b18-17+
InChIKeyMVKXGYFBTZOGMF-ISLYRVAYSA-N
XLogP5.62
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6133746
2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]-N-phenylbenzamide
CID 4508292
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
N-[(2-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4925072
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 6233859
methyl 4-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzoate
CID 6122361
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide (CID 6122169) is 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccccc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
The InChIKey is MVKXGYFBTZOGMF-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-25(18-17-20-11-8-10-19-9-4-5-14-22(19)20)30-27(33)29-24-16-7-6-15-23(24)26(32)28-21-12-2-1-3-13-21/h1-18H,(H,28,32)(H2,29,30,31,33)/b18-17+.
What are the key properties of 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide?
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide has a molecular weight of 451.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 6122169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).