1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

C19H21N3O3S — CID 129432060

IUPAC1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCC(=NNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H21N3O3S/c1-12(21-22-19(23)20-15-9-10-26(24,25)11-15)16-8-7-14-6-5-13-3-2-4-17(16)18(13)14/h2-4,7-8,15H,5-6,9-11H2,1H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyTWVCHWZUKIUYTM-OAHLLOKOSA-N
MW371.46 g/mol
LogP2.15
Rot. Bonds3

About 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea

1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (PubChem CID 129432060) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
PubChem CID129432060
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
SMILESCC(=NNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H21N3O3S/c1-12(21-22-19(23)20-15-9-10-26(24,25)11-15)16-8-7-14-6-5-13-3-2-4-17(16)18(13)14/h2-4,7-8,15H,5-6,9-11H2,1H3,(H2,20,22,23)/t15-/m1/s1
InChIKeyTWVCHWZUKIUYTM-OAHLLOKOSA-N
XLogP2.15
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[5-(4-chlorophenyl)thiophen-2-yl]ethylideneamino]-3-(1,1-dioxothiolan-3-yl)urea
CID 71885493
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94172015
1-(2,3-dihydro-1H-inden-1-yl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47127977
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-(1,1-dioxothiolan-3-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24698231
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea (CID 129432060) is 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is CC(=NNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is TWVCHWZUKIUYTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(21-22-19(23)20-15-9-10-26(24,25)11-15)16-8-7-14-6-5-13-3-2-4-17(16)18(13)14/h2-4,7-8,15H,5-6,9-11H2,1H3,(H2,20,22,23)/t15-/m1/s1.
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea?
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 371.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 129432060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).