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

C16H21F2N3O3S — CID 9410306

IUPAC1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1cccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1OC(F)F
InChIInChI=1S/C16H21F2N3O3S/c1-2-22-13-7-3-5-11(14(13)24-15(17)18)9-20-21-16(25)19-10-12-6-4-8-23-12/h3,5,7,9,12,15H,2,4,6,8,10H2,1H3,(H2,19,21,25)/b20-9-/t12-/m0/s1
InChIKeyMQFMELMALRBROM-CATAHAEOSA-N
MW373.43 g/mol
LogP2.66
Rot. Bonds8

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

1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410306) has the molecular formula C16H21F2N3O3S and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9410306
Molecular FormulaC16H21F2N3O3S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Name1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1cccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1OC(F)F
InChIInChI=1S/C16H21F2N3O3S/c1-2-22-13-7-3-5-11(14(13)24-15(17)18)9-20-21-16(25)19-10-12-6-4-8-23-12/h3,5,7,9,12,15H,2,4,6,8,10H2,1H3,(H2,19,21,25)/b20-9-/t12-/m0/s1
InChIKeyMQFMELMALRBROM-CATAHAEOSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.66
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-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
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-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8014648
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 9215041
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-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
2,3-dimethoxy-6-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]benzoate
CID 8979284
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9410306) is 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CCOc1cccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c1OC(F)F.
What is the InChIKey of 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MQFMELMALRBROM-CATAHAEOSA-N. The full InChI is InChI=1S/C16H21F2N3O3S/c1-2-22-13-7-3-5-11(14(13)24-15(17)18)9-20-21-16(25)19-10-12-6-4-8-23-12/h3,5,7,9,12,15H,2,4,6,8,10H2,1H3,(H2,19,21,25)/b20-9-/t12-/m0/s1.
What are the key properties of 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 373.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).