(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea

C12H14N4O2S — CID 746034

IUPAC(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea
SMILESCCOc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2C
InChIInChI=1S/C12H14N4O2S/c1-3-18-7-4-5-9-8(6-7)10(11(17)16(9)2)14-15-12(13)19/h4-6,17H,3H2,1-2H3,(H2,13,19)/b15-14+
InChIKeyURTRJAKXOYQRPX-CCEZHUSRSA-N
MW278.34 g/mol
LogP2.61
Rot. Bonds3

About (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea

(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea (PubChem CID 746034) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea
PubChem CID746034
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea
SMILESCCOc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2C
InChIInChI=1S/C12H14N4O2S/c1-3-18-7-4-5-9-8(6-7)10(11(17)16(9)2)14-15-12(13)19/h4-6,17H,3H2,1-2H3,(H2,13,19)/b15-14+
InChIKeyURTRJAKXOYQRPX-CCEZHUSRSA-N
XLogP2.61
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea?
The IUPAC name of (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea (CID 746034) is (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea.
What is the SMILES notation for (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea?
The canonical SMILES for (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea is CCOc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2C.
What is the InChIKey of (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea?
The InChIKey is URTRJAKXOYQRPX-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-18-7-4-5-9-8(6-7)10(11(17)16(9)2)14-15-12(13)19/h4-6,17H,3H2,1-2H3,(H2,13,19)/b15-14+.
What are the key properties of (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea?
(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea has a molecular weight of 278.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminothiourea is sourced from PubChem (CID 746034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).