[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea

C12H15N3O2S — CID 168535084

IUPAC[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1C1OCCCO1
InChIInChI=1S/C12H15N3O2S/c13-12(18)15-14-8-9-4-1-2-5-10(9)11-16-6-3-7-17-11/h1-2,4-5,8,11H,3,6-7H2,(H3,13,15,18)
InChIKeyIPSYMWDQYBQVKN-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.29
Rot. Bonds3

About [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea

[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea (PubChem CID 168535084) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
PubChem CID168535084
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1C1OCCCO1
InChIInChI=1S/C12H15N3O2S/c13-12(18)15-14-8-9-4-1-2-5-10(9)11-16-6-3-7-17-11/h1-2,4-5,8,11H,3,6-7H2,(H3,13,15,18)
InChIKeyIPSYMWDQYBQVKN-UHFFFAOYSA-N
XLogP1.29
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea (CID 168535084) is [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1C1OCCCO1.
What is the InChIKey of [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea?
The InChIKey is IPSYMWDQYBQVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-12(18)15-14-8-9-4-1-2-5-10(9)11-16-6-3-7-17-11/h1-2,4-5,8,11H,3,6-7H2,(H3,13,15,18).
What are the key properties of [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea?
[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea has a molecular weight of 265.34 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).