1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea

C15H23N3O3S — CID 135725943

IUPAC1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
SMILESCCCCCNC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-4-5-6-7-16-15(22)18-17-10-11-8-12(20-2)14(19)13(9-11)21-3/h8-10,19H,4-7H2,1-3H3,(H2,16,18,22)/b17-10+
InChIKeyRKLFJZBUXMRDMF-LICLKQGHSA-N
MW325.43 g/mol
LogP2.40
Rot. Bonds8

About 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea

1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea (PubChem CID 135725943) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
PubChem CID135725943
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
SMILESCCCCCNC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-4-5-6-7-16-15(22)18-17-10-11-8-12(20-2)14(19)13(9-11)21-3/h8-10,19H,4-7H2,1-3H3,(H2,16,18,22)/b17-10+
InChIKeyRKLFJZBUXMRDMF-LICLKQGHSA-N
XLogP2.40
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.40
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

1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
1-pentyl-3-[[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]thiourea
CID 162370822
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 4237035
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
1-(3-ethoxypropyl)-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135817713
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-dodecylthiourea
CID 4532382

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea (CID 135725943) is 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea is CCCCCNC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea?
The InChIKey is RKLFJZBUXMRDMF-LICLKQGHSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-4-5-6-7-16-15(22)18-17-10-11-8-12(20-2)14(19)13(9-11)21-3/h8-10,19H,4-7H2,1-3H3,(H2,16,18,22)/b17-10+.
What are the key properties of 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea?
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea has a molecular weight of 325.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea is sourced from PubChem (CID 135725943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).