1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C12H17N3O3S — CID 137146796

IUPAC1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)15-13-6-7-4-5-8(16)10(18)9(7)17/h4-6,16-18H,1-3H3,(H2,14,15,19)
InChIKeyVYKPCHFSGJAXGH-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.40
Rot. Bonds2

About 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 137146796) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID137146796
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)15-13-6-7-4-5-8(16)10(18)9(7)17/h4-6,16-18H,1-3H3,(H2,14,15,19)
InChIKeyVYKPCHFSGJAXGH-UHFFFAOYSA-N
XLogP1.40
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.40
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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 137146796) is 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is VYKPCHFSGJAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2,3)14-11(19)15-13-6-7-4-5-8(16)10(18)9(7)17/h4-6,16-18H,1-3H3,(H2,14,15,19).
What are the key properties of 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 283.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 137146796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).