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

C17H17N3OS — CID 6902146

IUPAC1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H17N3OS/c1-2-3-10-18-17(22)20-19-15-12-8-4-6-11-7-5-9-13(14(11)12)16(15)21/h4-9H,2-3,10H2,1H3,(H2,18,20,22)/b19-15-
InChIKeySKQNKZCDWJARGK-CYVLTUHYSA-N
MW311.41 g/mol
LogP3.00
Rot. Bonds4

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

1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea (PubChem CID 6902146) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
PubChem CID6902146
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
SMILESCCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23
InChIInChI=1S/C17H17N3OS/c1-2-3-10-18-17(22)20-19-15-12-8-4-6-11-7-5-9-13(14(11)12)16(15)21/h4-9H,2-3,10H2,1H3,(H2,18,20,22)/b19-15-
InChIKeySKQNKZCDWJARGK-CYVLTUHYSA-N
XLogP3.00
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
[(E)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 5673495
1-cyclohexyl-3-[(E)-(2-oxoacenaphthylen-1-ylidene)amino]urea
CID 5690136
1-Methyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 2347155
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
acenaphthene-1,2-dione 2-(N-methylthiosemicarbazone)
CID 129696588
1-[(4-fluorophenyl)methyl]-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea
CID 8870709
1-Cyclohexyl-3-[(2-oxoacenaphthylen-1-ylidene)amino]urea
CID 2486703

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea (CID 6902146) is 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is CCCCNC(=S)N/N=C1\C(=O)c2cccc3cccc1c23.
What is the InChIKey of 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
The InChIKey is SKQNKZCDWJARGK-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-3-10-18-17(22)20-19-15-12-8-4-6-11-7-5-9-13(14(11)12)16(15)21/h4-9H,2-3,10H2,1H3,(H2,18,20,22)/b19-15-.
What are the key properties of 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea?
1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea has a molecular weight of 311.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-(2-oxoacenaphthylen-1-ylidene)amino]thiourea is sourced from PubChem (CID 6902146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).