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

C12H17N3O3S — CID 135933853

IUPAC1-[(Z)-(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-ZSOIEALJSA-N
MW283.35 g/mol
LogP0.93
Rot. Bonds6

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

1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 135933853) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID135933853
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(Z)-(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-ZSOIEALJSA-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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Related Compounds

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817715
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
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-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 5237281
1-amino-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 143286476
1-(furan-2-ylmethylideneamino)-3-(3-methoxypropyl)thiourea
CID 2826687
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 135933853) is 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of 1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is HVCMVKMQNUMIJL-ZSOIEALJSA-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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(Z)-(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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 135933853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).