1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C21H28N4O2S — CID 8014648

IUPAC1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=S)NC[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C21H28N4O2S/c1-4-26-19-9-7-18(8-10-19)25-15(2)12-17(16(25)3)13-23-24-21(28)22-14-20-6-5-11-27-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H2,22,24,28)/b23-13-/t20-/m1/s1
InChIKeyBQKZBAZKIYDTEW-XBPUZACXSA-N
MW400.55 g/mol
LogP3.47
Rot. Bonds7

About 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8014648) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8014648
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=S)NC[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C21H28N4O2S/c1-4-26-19-9-7-18(8-10-19)25-15(2)12-17(16(25)3)13-23-24-21(28)22-14-20-6-5-11-27-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H2,22,24,28)/b23-13-/t20-/m1/s1
InChIKeyBQKZBAZKIYDTEW-XBPUZACXSA-N
XLogP3.47
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836665
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836663
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
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)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410306
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8014648) is 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CCOc1ccc(-n2c(C)cc(/C=N\NC(=S)NC[C@H]3CCCO3)c2C)cc1.
What is the InChIKey of 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BQKZBAZKIYDTEW-XBPUZACXSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-4-26-19-9-7-18(8-10-19)25-15(2)12-17(16(25)3)13-23-24-21(28)22-14-20-6-5-11-27-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H2,22,24,28)/b23-13-/t20-/m1/s1.
What are the key properties of 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 400.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8014648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).