1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

C12H17N3O3S — CID 135520595

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H17N3O3S/c1-18-6-2-5-13-12(19)15-14-8-9-3-4-10(16)7-11(9)17/h3-4,7-8,16-17H,2,5-6H2,1H3,(H2,13,15,19)/b14-8+
InChIKeyHVCMVKMQNUMIJL-RIYZIHGNSA-N
MW283.35 g/mol
LogP0.93
Rot. Bonds6

About 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 135520595) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID135520595
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H17N3O3S/c1-18-6-2-5-13-12(19)15-14-8-9-3-4-10(16)7-11(9)17/h3-4,7-8,16-17H,2,5-6H2,1H3,(H2,13,15,19)/b14-8+
InChIKeyHVCMVKMQNUMIJL-RIYZIHGNSA-N
XLogP0.93
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 135520595) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is HVCMVKMQNUMIJL-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-18-6-2-5-13-12(19)15-14-8-9-3-4-10(16)7-11(9)17/h3-4,7-8,16-17H,2,5-6H2,1H3,(H2,13,15,19)/b14-8+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 283.35 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 135520595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).