1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C14H21N3O3S — CID 135817713

IUPAC1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCCOCCCNC(=S)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C14H21N3O3S/c1-3-20-8-4-7-15-14(21)17-16-10-11-5-6-12(18)13(9-11)19-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,15,17,21)/b16-10+
InChIKeyTYKXVCHXBJOOGP-MHWRWJLKSA-N
MW311.41 g/mol
LogP1.63
Rot. Bonds8

About 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135817713) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135817713
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCCOCCCNC(=S)N/N=C/c1ccc(O)c(OC)c1
InChIInChI=1S/C14H21N3O3S/c1-3-20-8-4-7-15-14(21)17-16-10-11-5-6-12(18)13(9-11)19-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,15,17,21)/b16-10+
InChIKeyTYKXVCHXBJOOGP-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_B(215)', '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

N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(3-methoxypropyl)oxamide
CID 135756952
N-butyl-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 137085164
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817715
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 2424677
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135817713) is 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is CCOCCCNC(=S)N/N=C/c1ccc(O)c(OC)c1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is TYKXVCHXBJOOGP-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-3-20-8-4-7-15-14(21)17-16-10-11-5-6-12(18)13(9-11)19-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H2,15,17,21)/b16-10+.
What are the key properties of 1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]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-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135817713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).