1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H21N5OS — CID 29227247

IUPAC1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H21N5OS/c1-13(20-21-17(24)19-11-16-3-2-10-23-16)14-4-6-15(7-5-14)22-9-8-18-12-22/h4-9,12,16H,2-3,10-11H2,1H3,(H2,19,21,24)/b20-13-/t16-/m1/s1
InChIKeyLBCSOFXWTOJBIC-FPXKJXHESA-N
MW343.46 g/mol
LogP2.24
Rot. Bonds5

About 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 29227247) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID29227247
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H21N5OS/c1-13(20-21-17(24)19-11-16-3-2-10-23-16)14-4-6-15(7-5-14)22-9-8-18-12-22/h4-9,12,16H,2-3,10-11H2,1H3,(H2,19,21,24)/b20-13-/t16-/m1/s1
InChIKeyLBCSOFXWTOJBIC-FPXKJXHESA-N
XLogP2.24
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.24
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-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996
4-imidazol-1-yl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 31532997
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9409797
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-phenylthiourea
CID 86577640
N-[(4-imidazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43220337
5-[4-[(Z)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]furan-2-carboxylate
CID 9409970
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-[4-(propylsulfamoyl)phenyl]ethylideneamino]thiourea
CID 9409892
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 29227247) is 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C/C(=N/NC(=S)NC[C@H]1CCCO1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is LBCSOFXWTOJBIC-FPXKJXHESA-N. The full InChI is InChI=1S/C17H21N5OS/c1-13(20-21-17(24)19-11-16-3-2-10-23-16)14-4-6-15(7-5-14)22-9-8-18-12-22/h4-9,12,16H,2-3,10-11H2,1H3,(H2,19,21,24)/b20-13-/t16-/m1/s1.
What are the key properties of 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 343.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 29227247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).