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

C17H16N4OS — CID 940928

IUPAC(1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea
SMILESCc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2Cc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-11-7-8-14-13(9-11)15(19-20-17(18)23)16(22)21(14)10-12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H2,18,23)/b20-19+
InChIKeyMRNAUDHVHBDMPO-FMQUCBEESA-N
MW324.41 g/mol
LogP4.03
Rot. Bonds3

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

(1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea (PubChem CID 940928) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name(1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea
PubChem CID940928
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea
SMILESCc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2Cc1ccccc1
InChIInChI=1S/C17H16N4OS/c1-11-7-8-14-13(9-11)15(19-20-17(18)23)16(22)21(14)10-12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H2,18,23)/b20-19+
InChIKeyMRNAUDHVHBDMPO-FMQUCBEESA-N
XLogP4.03
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea?
The IUPAC name of (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea (CID 940928) is (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea.
What is the SMILES notation for (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea?
The canonical SMILES for (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea is Cc1ccc2c(c1)c(/N=N/C(N)=S)c(O)n2Cc1ccccc1.
What is the InChIKey of (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea?
The InChIKey is MRNAUDHVHBDMPO-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-7-8-14-13(9-11)15(19-20-17(18)23)16(22)21(14)10-12-5-3-2-4-6-12/h2-9,22H,10H2,1H3,(H2,18,23)/b20-19+.
What are the key properties of (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea?
(1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea has a molecular weight of 324.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-hydroxy-5-methylindol-3-yl)iminothiourea is sourced from PubChem (CID 940928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).