(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea

C16H13ClN4OS — CID 953920

IUPAC(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C16H13ClN4OS/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyPSYJALXALKHDQD-FMQUCBEESA-N
MW344.83 g/mol
LogP4.38
Rot. Bonds3

About (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea

(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea (PubChem CID 953920) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea.

Molecular Properties

Compound Name(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea
PubChem CID953920
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea
SMILESNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C16H13ClN4OS/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+
InChIKeyPSYJALXALKHDQD-FMQUCBEESA-N
XLogP4.38
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.38
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-5-chloro-2-hydroxyindol-3-yl)iminothiourea?
The IUPAC name of (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea (CID 953920) is (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea.
What is the SMILES notation for (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea?
The canonical SMILES for (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea is NC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea?
The InChIKey is PSYJALXALKHDQD-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-11-6-7-13-12(8-11)14(19-20-16(18)23)15(22)21(13)9-10-4-2-1-3-5-10/h1-8,22H,9H2,(H2,18,23)/b20-19+.
What are the key properties of (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea?
(1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea has a molecular weight of 344.83 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-chloro-2-hydroxyindol-3-yl)iminothiourea is sourced from PubChem (CID 953920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).