1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate

C10H17N3O5S — CID 139079977

IUPAC1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
SMILESCCNC(=S)N/N=C/c1c(O)cc(O)cc1O.O.O
InChIInChI=1S/C10H13N3O3S.2H2O/c1-2-11-10(17)13-12-5-7-8(15)3-6(14)4-9(7)16;;/h3-5,14-16H,2H2,1H3,(H2,11,13,17);2*1H2/b12-5+;;
InChIKeyPKNWCWWYPQCDNP-ORQKEDRFSA-N
MW291.33 g/mol
LogP-1.03
Rot. Bonds3

About 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate

1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate (PubChem CID 139079977) has the molecular formula C10H17N3O5S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate.

Molecular Properties

Compound Name1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
PubChem CID139079977
Molecular FormulaC10H17N3O5S
Molecular Weight291.33 g/mol
Exact Mass291.09
IUPAC Name1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate
SMILESCCNC(=S)N/N=C/c1c(O)cc(O)cc1O.O.O
InChIInChI=1S/C10H13N3O3S.2H2O/c1-2-11-10(17)13-12-5-7-8(15)3-6(14)4-9(7)16;;/h3-5,14-16H,2H2,1H3,(H2,11,13,17);2*1H2/b12-5+;;
InChIKeyPKNWCWWYPQCDNP-ORQKEDRFSA-N
XLogP-1.03
TPSA160.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
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': '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)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(Z)-(2-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 137168318
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137157534
1-ethyl-3-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135846336

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate?
The IUPAC name of 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate (CID 139079977) is 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate.
What is the SMILES notation for 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate?
The canonical SMILES for 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate is CCNC(=S)N/N=C/c1c(O)cc(O)cc1O.O.O.
What is the InChIKey of 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate?
The InChIKey is PKNWCWWYPQCDNP-ORQKEDRFSA-N. The full InChI is InChI=1S/C10H13N3O3S.2H2O/c1-2-11-10(17)13-12-5-7-8(15)3-6(14)4-9(7)16;;/h3-5,14-16H,2H2,1H3,(H2,11,13,17);2*1H2/b12-5+;;.
What are the key properties of 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate?
1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate has a molecular weight of 291.33 g/mol, XLogP of -1.03, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-(2,4,6-trihydroxyphenyl)methylideneamino]thiourea;dihydrate is sourced from PubChem (CID 139079977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).