[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea

C14H19N3O2S — CID 168534500

IUPAC[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COCC1CCCO1
InChIInChI=1S/C14H19N3O2S/c15-14(20)17-16-8-11-4-1-2-5-12(11)9-18-10-13-6-3-7-19-13/h1-2,4-5,8,13H,3,6-7,9-10H2,(H3,15,17,20)
InChIKeyAFCYCKPFXLCCJU-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.55
Rot. Bonds6

About [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea

[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea (PubChem CID 168534500) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
PubChem CID168534500
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COCC1CCCO1
InChIInChI=1S/C14H19N3O2S/c15-14(20)17-16-8-11-4-1-2-5-12(11)9-18-10-13-6-3-7-19-13/h1-2,4-5,8,13H,3,6-7,9-10H2,(H3,15,17,20)
InChIKeyAFCYCKPFXLCCJU-UHFFFAOYSA-N
XLogP1.55
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.55
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

2-N-[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626069
[[3-fluoro-4-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]urea
CID 168532103
[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
CID 168535084
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
CID 97294081
2-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24702281
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
3-(oxolan-2-ylmethoxymethyl)pyridine-2-carbonitrile
CID 62920439
N-(2-carbamothioylphenyl)-2-(oxolan-2-ylmethoxy)acetamide
CID 24702582
benzyl N'-[[4-fluoro-2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611676
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
N-[[2-(cyclopropylmethoxymethyl)phenyl]methylideneamino]aniline
CID 169382151

Frequently Asked Questions

What is the IUPAC name of [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea (CID 168534500) is [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1COCC1CCCO1.
What is the InChIKey of [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea?
The InChIKey is AFCYCKPFXLCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c15-14(20)17-16-8-11-4-1-2-5-12(11)9-18-10-13-6-3-7-19-13/h1-2,4-5,8,13H,3,6-7,9-10H2,(H3,15,17,20).
What are the key properties of [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea?
[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea has a molecular weight of 293.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).