1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H27N3O3S — CID 9217918

IUPAC1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(OCC)c(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H27N3O3S/c1-4-22-14-8-9-17(23-5-2)16(11-14)13(3)20-21-18(25)19-12-15-7-6-10-24-15/h8-9,11,15H,4-7,10,12H2,1-3H3,(H2,19,21,25)/b20-13-/t15-/m0/s1
InChIKeyIAEGBMLPHNVNNV-HYTQYMIGSA-N
MW365.50 g/mol
LogP2.85
Rot. Bonds8

About 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9217918) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9217918
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(OCC)c(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C18H27N3O3S/c1-4-22-14-8-9-17(23-5-2)16(11-14)13(3)20-21-18(25)19-12-15-7-6-10-24-15/h8-9,11,15H,4-7,10,12H2,1-3H3,(H2,19,21,25)/b20-13-/t15-/m0/s1
InChIKeyIAEGBMLPHNVNNV-HYTQYMIGSA-N
XLogP2.85
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
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-(6-methoxynaphthalen-2-yl)propylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979246
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9217918) is 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1ccc(OCC)c(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IAEGBMLPHNVNNV-HYTQYMIGSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-22-14-8-9-17(23-5-2)16(11-14)13(3)20-21-18(25)19-12-15-7-6-10-24-15/h8-9,11,15H,4-7,10,12H2,1-3H3,(H2,19,21,25)/b20-13-/t15-/m0/s1.
What are the key properties of 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 365.50 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9217918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).