[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea

C14H17N5O2S — CID 168535446

IUPAC[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(N)=S)c1OCCn1ccnc1
InChIInChI=1S/C14H17N5O2S/c1-20-12-4-2-3-11(9-17-18-14(15)22)13(12)21-8-7-19-6-5-16-10-19/h2-6,9-10H,7-8H2,1H3,(H3,15,18,22)
InChIKeyPJLCLODTPZAEIN-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.14
Rot. Bonds7

About [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea

[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168535446) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID168535446
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(N)=S)c1OCCn1ccnc1
InChIInChI=1S/C14H17N5O2S/c1-20-12-4-2-3-11(9-17-18-14(15)22)13(12)21-8-7-19-6-5-16-10-19/h2-6,9-10H,7-8H2,1H3,(H3,15,18,22)
InChIKeyPJLCLODTPZAEIN-UHFFFAOYSA-N
XLogP1.14
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]urea
CID 168533023
[[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]methylideneamino]thiourea
CID 168535434
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
CID 71669999
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
methyl (2E)-2-[(2Z)-2-[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926035
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
CID 168535452
methyl 1-[[2-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]pyrazole-3-carboxylate
CID 168535752
[[3-methoxy-2-[3-(5-methyl-2-propan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3614918
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011

Frequently Asked Questions

What is the IUPAC name of [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea (CID 168535446) is [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea is COc1cccc(C=NNC(N)=S)c1OCCn1ccnc1.
What is the InChIKey of [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is PJLCLODTPZAEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-20-12-4-2-3-11(9-17-18-14(15)22)13(12)21-8-7-19-6-5-16-10-19/h2-6,9-10H,7-8H2,1H3,(H3,15,18,22).
What are the key properties of [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea?
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 319.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).