1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea

C14H18N4OS — CID 6883300

IUPAC1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C14H18N4OS/c1-11(2)19-13-6-4-12(5-7-13)10-17-18(14(16)20)9-3-8-15/h4-7,10-11H,3,9H2,1-2H3,(H2,16,20)/b17-10+
InChIKeyVNJXCIZMCKPMNQ-LICLKQGHSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds6

About 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea

1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 6883300) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID6883300
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccc(/C=N/N(CCC#N)C(N)=S)cc1
InChIInChI=1S/C14H18N4OS/c1-11(2)19-13-6-4-12(5-7-13)10-17-18(14(16)20)9-3-8-15/h4-7,10-11H,3,9H2,1-2H3,(H2,16,20)/b17-10+
InChIKeyVNJXCIZMCKPMNQ-LICLKQGHSA-N
XLogP2.27
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 6883300) is 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1ccc(/C=N/N(CCC#N)C(N)=S)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is VNJXCIZMCKPMNQ-LICLKQGHSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-11(2)19-13-6-4-12(5-7-13)10-17-18(14(16)20)9-3-8-15/h4-7,10-11H,3,9H2,1-2H3,(H2,16,20)/b17-10+.
What are the key properties of 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea?
1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 290.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6883300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).