[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea

C14H17N5OS — CID 168535452

IUPAC[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C14H17N5OS/c15-14(21)18-17-10-12-2-4-13(5-3-12)20-9-1-7-19-8-6-16-11-19/h2-6,8,10-11H,1,7,9H2,(H3,15,18,21)
InChIKeyNMLCILDQGCTDQL-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.52
Rot. Bonds7

About [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea

[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea (PubChem CID 168535452) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
PubChem CID168535452
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(OCCCn2ccnc2)cc1
InChIInChI=1S/C14H17N5OS/c15-14(21)18-17-10-12-2-4-13(5-3-12)20-9-1-7-19-8-6-16-11-19/h2-6,8,10-11H,1,7,9H2,(H3,15,18,21)
InChIKeyNMLCILDQGCTDQL-UHFFFAOYSA-N
XLogP1.52
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]aniline
CID 169383035
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[[2-(2-imidazol-1-ylethoxy)-3-methoxyphenyl]methylideneamino]thiourea
CID 168535446
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495

Frequently Asked Questions

What is the IUPAC name of [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea (CID 168535452) is [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(OCCCn2ccnc2)cc1.
What is the InChIKey of [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea?
The InChIKey is NMLCILDQGCTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c15-14(21)18-17-10-12-2-4-13(5-3-12)20-9-1-7-19-8-6-16-11-19/h2-6,8,10-11H,1,7,9H2,(H3,15,18,21).
What are the key properties of [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea?
[[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).