1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea

C19H23N3OS — CID 126816390

IUPAC1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NN=C(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H23N3OS/c1-12(11-23-3)20-19(24)22-21-13(2)16-10-9-15-8-7-14-5-4-6-17(16)18(14)15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,22,24)
InChIKeyAJOBVSSXLUXKJA-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.16
Rot. Bonds5

About 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea

1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 126816390) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID126816390
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NN=C(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C19H23N3OS/c1-12(11-23-3)20-19(24)22-21-13(2)16-10-9-15-8-7-14-5-4-6-17(16)18(14)15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,22,24)
InChIKeyAJOBVSSXLUXKJA-UHFFFAOYSA-N
XLogP3.16
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175722
N-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]benzamide
CID 726940
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175980
N-[4-hydroxy-3-[(E)-N-[[(2R)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenyl]butanamide
CID 135784671
1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175726
2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 9175654
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 40817507
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 129432060
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea
CID 75412833

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea (CID 126816390) is 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NN=C(C)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is AJOBVSSXLUXKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12(11-23-3)20-19(24)22-21-13(2)16-10-9-15-8-7-14-5-4-6-17(16)18(14)15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,22,24).
What are the key properties of 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea?
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 341.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 126816390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).