[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea

C12H18N4OS — CID 135435710

IUPAC[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1
InChIInChI=1S/C12H18N4OS/c1-3-16(4-2)10-6-5-9(11(17)7-10)8-14-15-12(13)18/h5-8,17H,3-4H2,1-2H3,(H3,13,15,18)/b14-8+
InChIKeyZUOLKXPUIOKBRZ-RIYZIHGNSA-N
MW266.37 g/mol
LogP1.41
Rot. Bonds5

About [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea

[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea (PubChem CID 135435710) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
PubChem CID135435710
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1
InChIInChI=1S/C12H18N4OS/c1-3-16(4-2)10-6-5-9(11(17)7-10)8-14-15-12(13)18/h5-8,17H,3-4H2,1-2H3,(H3,13,15,18)/b14-8+
InChIKeyZUOLKXPUIOKBRZ-RIYZIHGNSA-N
XLogP1.41
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea (CID 135435710) is [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea is CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1.
What is the InChIKey of [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The InChIKey is ZUOLKXPUIOKBRZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-16(4-2)10-6-5-9(11(17)7-10)8-14-15-12(13)18/h5-8,17H,3-4H2,1-2H3,(H3,13,15,18)/b14-8+.
What are the key properties of [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea has a molecular weight of 266.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 135435710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).