3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea

C28H31N5OS — CID 135491435

IUPAC3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
SMILESCCN(CC)C(=S)/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H31N5OS/c1-3-32(4-2)28(35)30-29-26-24-17-11-12-18-25(24)33(27(26)34)21-31(19-22-13-7-5-8-14-22)20-23-15-9-6-10-16-23/h5-18,34H,3-4,19-21H2,1-2H3/b30-29+
InChIKeyDWWPVSNIFPGQMM-QVIHXGFCSA-N
MW485.66 g/mol
LogP6.72
Rot. Bonds9

About 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea

3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea (PubChem CID 135491435) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
PubChem CID135491435
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea
SMILESCCN(CC)C(=S)/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H31N5OS/c1-3-32(4-2)28(35)30-29-26-24-17-11-12-18-25(24)33(27(26)34)21-31(19-22-13-7-5-8-14-22)20-23-15-9-6-10-16-23/h5-18,34H,3-4,19-21H2,1-2H3/b30-29+
InChIKeyDWWPVSNIFPGQMM-QVIHXGFCSA-N
XLogP6.72
TPSA56.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 56.72
H-Bond Donors ≤ 51
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 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea?
The IUPAC name of 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea (CID 135491435) is 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea.
What is the SMILES notation for 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea?
The canonical SMILES for 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea is CCN(CC)C(=S)/N=N/c1c(O)n(CN(Cc2ccccc2)Cc2ccccc2)c2ccccc12.
What is the InChIKey of 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea?
The InChIKey is DWWPVSNIFPGQMM-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-3-32(4-2)28(35)30-29-26-24-17-11-12-18-25(24)33(27(26)34)21-31(19-22-13-7-5-8-14-22)20-23-15-9-6-10-16-23/h5-18,34H,3-4,19-21H2,1-2H3/b30-29+.
What are the key properties of 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea?
3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea has a molecular weight of 485.66 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(dibenzylamino)methyl]-2-hydroxyindol-3-yl]imino-1,1-diethylthiourea is sourced from PubChem (CID 135491435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).