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

C15H20ClN3O2S — CID 8826433

IUPAC1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(Cl)cc1/C(C)=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H20ClN3O2S/c1-10(13-8-11(16)5-6-14(13)20-2)18-19-15(22)17-9-12-4-3-7-21-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H2,17,19,22)/b18-10-/t12-/m0/s1
InChIKeyZJODYIDYAOKTCB-XACIZNRCSA-N
MW341.86 g/mol
LogP2.72
Rot. Bonds5

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

1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8826433) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8826433
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(Cl)cc1/C(C)=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H20ClN3O2S/c1-10(13-8-11(16)5-6-14(13)20-2)18-19-15(22)17-9-12-4-3-7-21-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H2,17,19,22)/b18-10-/t12-/m0/s1
InChIKeyZJODYIDYAOKTCB-XACIZNRCSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.72
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-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(Z)-1-(2,5-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9217918
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-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410063
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41294285
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8826433) is 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc(Cl)cc1/C(C)=N\NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZJODYIDYAOKTCB-XACIZNRCSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-10(13-8-11(16)5-6-14(13)20-2)18-19-15(22)17-9-12-4-3-7-21-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H2,17,19,22)/b18-10-/t12-/m0/s1.
What are the key properties of 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 341.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8826433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).