3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea

C21H28N4O2S — CID 89276474

IUPAC3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea
SMILESC=C(c1cc(CC)c(O)cc1O)N(C(=S)NN)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-15-12-18(20(27)13-19(15)26)14(4)25(21(28)23-22)17-10-8-16(9-11-17)24(6-2)7-3/h8-13,26-27H,4-7,22H2,1-3H3,(H,23,28)
InChIKeyAYKRHGUODWGGFF-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.73
Rot. Bonds7

About 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea

3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea (PubChem CID 89276474) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea.

Molecular Properties

Compound Name3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea
PubChem CID89276474
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea
SMILESC=C(c1cc(CC)c(O)cc1O)N(C(=S)NN)c1ccc(N(CC)CC)cc1
InChIInChI=1S/C21H28N4O2S/c1-5-15-12-18(20(27)13-19(15)26)14(4)25(21(28)23-22)17-10-8-16(9-11-17)24(6-2)7-3/h8-13,26-27H,4-7,22H2,1-3H3,(H,23,28)
InChIKeyAYKRHGUODWGGFF-UHFFFAOYSA-N
XLogP3.73
TPSA84.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea?
The IUPAC name of 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea (CID 89276474) is 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea.
What is the SMILES notation for 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea?
The canonical SMILES for 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea is C=C(c1cc(CC)c(O)cc1O)N(C(=S)NN)c1ccc(N(CC)CC)cc1.
What is the InChIKey of 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea?
The InChIKey is AYKRHGUODWGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-5-15-12-18(20(27)13-19(15)26)14(4)25(21(28)23-22)17-10-8-16(9-11-17)24(6-2)7-3/h8-13,26-27H,4-7,22H2,1-3H3,(H,23,28).
What are the key properties of 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea?
3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea has a molecular weight of 400.55 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(diethylamino)phenyl]-1-[1-(5-ethyl-2,4-dihydroxyphenyl)ethenyl]thiourea is sourced from PubChem (CID 89276474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).