1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C14H21N3O3S — CID 135717529

IUPAC1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCCOC)c(O)c1
InChIInChI=1S/C14H21N3O3S/c1-3-7-20-12-5-4-11(13(18)9-12)10-16-17-14(21)15-6-8-19-2/h4-5,9-10,18H,3,6-8H2,1-2H3,(H2,15,17,21)/b16-10+
InChIKeyFJAABRPZOKPHCE-MHWRWJLKSA-N
MW311.41 g/mol
LogP1.63
Rot. Bonds8

About 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135717529) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135717529
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCCOc1ccc(/C=N/NC(=S)NCCOC)c(O)c1
InChIInChI=1S/C14H21N3O3S/c1-3-7-20-12-5-4-11(13(18)9-12)10-16-17-14(21)15-6-8-19-2/h4-5,9-10,18H,3,6-8H2,1-2H3,(H2,15,17,21)/b16-10+
InChIKeyFJAABRPZOKPHCE-MHWRWJLKSA-N
XLogP1.63
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4573114
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817715
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
N-[(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643465
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 135614713
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591232

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 135717529) is 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is CCCOc1ccc(/C=N/NC(=S)NCCOC)c(O)c1.
What is the InChIKey of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is FJAABRPZOKPHCE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-7-20-12-5-4-11(13(18)9-12)10-16-17-14(21)15-6-8-19-2/h4-5,9-10,18H,3,6-8H2,1-2H3,(H2,15,17,21)/b16-10+.
What are the key properties of 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 311.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135717529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).