3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide

C21H19N3O3S — CID 5192249

IUPAC3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)o1
InChIInChI=1S/C21H19N3O3S/c1-14-9-10-17(27-14)11-12-19(25)22-21(28)24-23-20(26)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyBIYYMQIORBWPNJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.02
Rot. Bonds4

About 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide

3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide (PubChem CID 5192249) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
PubChem CID5192249
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)o1
InChIInChI=1S/C21H19N3O3S/c1-14-9-10-17(27-14)11-12-19(25)22-21(28)24-23-20(26)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyBIYYMQIORBWPNJ-UHFFFAOYSA-N
XLogP3.02
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.02
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

3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5179748
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
(E)-3-(2-methoxyphenyl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 6279686
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6291665
naphthalen-1-ylmethyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4539198
3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
CID 5179745
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
(E)-N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6295518
methyl 4-[[(2-naphthalen-1-ylacetyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178736
(E)-N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6296824
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5192439

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide (CID 5192249) is 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)NNC(=O)Cc2cccc3ccccc23)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
The InChIKey is BIYYMQIORBWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-9-10-17(27-14)11-12-19(25)22-21(28)24-23-20(26)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-12H,13H2,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide?
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide has a molecular weight of 393.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 5192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).