1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea

C14H11N3OS — CID 2347155

IUPAC1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C14H11N3OS/c1-15-14(19)17-16-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)18/h2-7H,1H3,(H2,15,17,19)
InChIKeyYIBDEHYDHHYRSA-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.83
Rot. Bonds1

About 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea

1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea (PubChem CID 2347155) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
PubChem CID2347155
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCNC(=S)NN=C1C(=O)c2cccc3cccc1c23
InChIInChI=1S/C14H11N3OS/c1-15-14(19)17-16-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)18/h2-7H,1H3,(H2,15,17,19)
InChIKeyYIBDEHYDHHYRSA-UHFFFAOYSA-N
XLogP1.83
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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

(2E)-N-Methyl-2-(2-oxo-1,2-dihydroacenaphthylen-1-ylidene)hydrazinecarbothioamide
CID 6901636
Acenaphthenequinone thiosemicarbazone
CID 2347154
1-ethyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 6901840
1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 6902146
1,1-dimethyl-3-[(E)-(3-oxo-1H-inden-2-ylidene)amino]thiourea
CID 9667768
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 5673495
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]urea
CID 5675178
1-Ethyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 2350512
1-Butyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 2356011
1-methyl-3-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 5673496
(z)-1-(1-Oxoacenaphthylen-2(1h)-ylidene)semicarbazide
CID 6042885
acenaphthene-1,2-dione 2-(N-methylthiosemicarbazone)
CID 129696588

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The IUPAC name of 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea (CID 2347155) is 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea is CNC(=S)NN=C1C(=O)c2cccc3cccc1c23.
What is the InChIKey of 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The InChIKey is YIBDEHYDHHYRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-15-14(19)17-16-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)18/h2-7H,1H3,(H2,15,17,19).
What are the key properties of 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea has a molecular weight of 269.33 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea is sourced from PubChem (CID 2347155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).