[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea

C11H15N3OS — CID 5331382

IUPAC[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-8(2)15-10-5-3-9(4-6-10)7-13-14-11(12)16/h3-8H,1-2H3,(H3,12,14,16)/b13-7+
InChIKeyVSHYCEDNTUAAAQ-NTUHNPAUSA-N
MW237.33 g/mol
LogP1.64
Rot. Bonds4

About [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea

[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 5331382) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID5331382
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H15N3OS/c1-8(2)15-10-5-3-9(4-6-10)7-13-14-11(12)16/h3-8H,1-2H3,(H3,12,14,16)/b13-7+
InChIKeyVSHYCEDNTUAAAQ-NTUHNPAUSA-N
XLogP1.64
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 5331382) is [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is VSHYCEDNTUAAAQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-8(2)15-10-5-3-9(4-6-10)7-13-14-11(12)16/h3-8H,1-2H3,(H3,12,14,16)/b13-7+.
What are the key properties of [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 237.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5331382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).