1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea

C10H13N3OS — CID 7728672

IUPAC1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc(O)c1
InChIInChI=1S/C10H13N3OS/c1-2-11-10(15)13-12-7-8-4-3-5-9(14)6-8/h3-7,14H,2H2,1H3,(H2,11,13,15)/b12-7+
InChIKeyKTQHWEQUUDFRLA-KPKJPENVSA-N
MW223.30 g/mol
LogP1.21
Rot. Bonds3

About 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea

1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 7728672) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
PubChem CID7728672
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C/c1cccc(O)c1
InChIInChI=1S/C10H13N3OS/c1-2-11-10(15)13-12-7-8-4-3-5-9(14)6-8/h3-7,14H,2H2,1H3,(H2,11,13,15)/b12-7+
InChIKeyKTQHWEQUUDFRLA-KPKJPENVSA-N
XLogP1.21
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.21
H-Bond Donors ≤ 53
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 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea (CID 7728672) is 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is CCNC(=S)N/N=C/c1cccc(O)c1.
What is the InChIKey of 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is KTQHWEQUUDFRLA-KPKJPENVSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-11-10(15)13-12-7-8-4-3-5-9(14)6-8/h3-7,14H,2H2,1H3,(H2,11,13,15)/b12-7+.
What are the key properties of 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea?
1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 223.30 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(3-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7728672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).