1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea

C10H13N3O2S — CID 135730861

IUPAC1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
InChIKeyWJWMULSSSFEIJZ-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.92
Rot. Bonds3

About 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 135730861) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID135730861
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
InChIKeyWJWMULSSSFEIJZ-WUXMJOGZSA-N
XLogP0.92
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
CID 139079977
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea (CID 135730861) is 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is WJWMULSSSFEIJZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+.
What are the key properties of 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 239.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135730861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).