(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide

C27H23N3O3S — CID 6234730

IUPAC(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C27H23N3O3S/c1-18(33-23-15-13-19-7-2-3-9-22(19)17-23)26(32)29-30-27(34)28-25(31)16-14-21-11-6-10-20-8-4-5-12-24(20)21/h2-18H,1H3,(H,29,32)(H2,28,30,31,34)/b16-14+
InChIKeyXMPRXAKNELZYAT-JQIJEIRASA-N
MW469.57 g/mol
LogP4.50
Rot. Bonds5

About (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide

(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide (PubChem CID 6234730) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
PubChem CID6234730
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide
SMILESCC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C27H23N3O3S/c1-18(33-23-15-13-19-7-2-3-9-22(19)17-23)26(32)29-30-27(34)28-25(31)16-14-21-11-6-10-20-8-4-5-12-24(20)21/h2-18H,1H3,(H,29,32)(H2,28,30,31,34)/b16-14+
InChIKeyXMPRXAKNELZYAT-JQIJEIRASA-N
XLogP4.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]acetamide
CID 8757694
N-[[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbamothioyl]pentanamide
CID 8757699
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 4940325
3-ethoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4957856
methyl 4-[(2-naphthalen-2-yloxypropanoylamino)carbamothioylamino]-4-oxobutanoate
CID 4940373
4-methoxy-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4940315
2-(2,4-dichlorophenoxy)-N'-(3-naphthalen-1-ylprop-2-enoyl)propanehydrazide
CID 3352233
(E)-N-[[[2-(4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6129417
2-naphthalen-2-yloxy-N'-[(E)-3-phenylprop-2-enoyl]propanehydrazide
CID 6234718
3-(3-methylbutoxy)-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]benzamide
CID 4982176
N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]-3,5-dinitrobenzamide
CID 4940286
(E)-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6234757

Frequently Asked Questions

What is the IUPAC name of (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide (CID 6234730) is (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide is CC(Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide?
The InChIKey is XMPRXAKNELZYAT-JQIJEIRASA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-18(33-23-15-13-19-7-2-3-9-22(19)17-23)26(32)29-30-27(34)28-25(31)16-14-21-11-6-10-20-8-4-5-12-24(20)21/h2-18H,1H3,(H,29,32)(H2,28,30,31,34)/b16-14+.
What are the key properties of (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide?
(E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide has a molecular weight of 469.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphthalen-1-yl-N-[(2-naphthalen-2-yloxypropanoylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6234730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).