1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C19H23N3O2S — CID 9409800

IUPAC1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H23N3O2S/c1-2-23-18-10-9-14-6-3-4-8-16(14)17(18)13-21-22-19(25)20-12-15-7-5-11-24-15/h3-4,6,8-10,13,15H,2,5,7,11-12H2,1H3,(H2,20,22,25)/b21-13-/t15-/m0/s1
InChIKeyLIVGXQQJMGIRHS-MNAFEPAFSA-N
MW357.48 g/mol
LogP3.22
Rot. Bonds6

About 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9409800) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9409800
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc2ccccc2c1/C=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H23N3O2S/c1-2-23-18-10-9-14-6-3-4-8-16(14)17(18)13-21-22-19(25)20-12-15-7-5-11-24-15/h3-4,6,8-10,13,15H,2,5,7,11-12H2,1H3,(H2,20,22,25)/b21-13-/t15-/m0/s1
InChIKeyLIVGXQQJMGIRHS-MNAFEPAFSA-N
XLogP3.22
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.22
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410306
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8014648
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9409800) is 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1ccc2ccccc2c1/C=N\NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is LIVGXQQJMGIRHS-MNAFEPAFSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-2-23-18-10-9-14-6-3-4-8-16(14)17(18)13-21-22-19(25)20-12-15-7-5-11-24-15/h3-4,6,8-10,13,15H,2,5,7,11-12H2,1H3,(H2,20,22,25)/b21-13-/t15-/m0/s1.
What are the key properties of 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 357.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9409800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).