N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

C21H16BrN3O2S — CID 4925072

IUPACN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O2S/c22-18-11-4-3-10-17(18)20(27)24-25-21(28)23-19(26)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-13H,(H,24,27)(H2,23,25,26,28)
InChIKeyVMLQXBUDRDTPMD-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.95
Rot. Bonds3

About N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide

N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (PubChem CID 4925072) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
PubChem CID4925072
Molecular FormulaC21H16BrN3O2S
Molecular Weight454.35 g/mol
Exact Mass453.01
IUPAC NameN-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
SMILESO=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O2S/c22-18-11-4-3-10-17(18)20(27)24-25-21(28)23-19(26)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-13H,(H,24,27)(H2,23,25,26,28)
InChIKeyVMLQXBUDRDTPMD-UHFFFAOYSA-N
XLogP3.95
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-naphthalen-1-yl-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6234474
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 6122169
(E)-N-[(hexanoylamino)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235314
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
2-methoxy-N'-(3-naphthalen-1-ylprop-2-enoyl)benzohydrazide
CID 4922573
N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 4922308
(E)-N-(cyclopentylcarbamothioyl)-3-naphthalen-1-ylprop-2-enamide
CID 6231325
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
CID 6234730
N-[(2-fluorophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 4927958
2-bromo-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 5088026
3-naphthalen-1-yl-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3514149

Frequently Asked Questions

What is the IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The IUPAC name of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide (CID 4925072) is N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is O=C(C=Cc1cccc2ccccc12)NC(=S)NNC(=O)c1ccccc1Br.
What is the InChIKey of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
The InChIKey is VMLQXBUDRDTPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c22-18-11-4-3-10-17(18)20(27)24-25-21(28)23-19(26)13-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-13H,(H,24,27)(H2,23,25,26,28).
What are the key properties of N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide?
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide has a molecular weight of 454.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 4925072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).