1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea

C25H23ClN4OS — CID 4116966

IUPAC1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)c(C)c1
InChIInChI=1S/C25H23ClN4OS/c1-15-12-16(2)22(17(3)13-15)27-25(32)29-28-23-20-6-4-5-7-21(20)30(24(23)31)14-18-8-10-19(26)11-9-18/h4-13,31H,14H2,1-3H3,(H,27,32)/b29-28+
InChIKeyACHVQJGJCHDDOD-ZQHSETAFSA-N
MW463.01 g/mol
LogP7.45
Rot. Bonds4

About 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea

1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4116966) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4116966
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)c(C)c1
InChIInChI=1S/C25H23ClN4OS/c1-15-12-16(2)22(17(3)13-15)27-25(32)29-28-23-20-6-4-5-7-21(20)30(24(23)31)14-18-8-10-19(26)11-9-18/h4-13,31H,14H2,1-3H3,(H,27,32)/b29-28+
InChIKeyACHVQJGJCHDDOD-ZQHSETAFSA-N
XLogP7.45
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.01
LogP ≤ 57.45
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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Related Compounds

1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-[5-bromo-2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4055695
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-(3-chloro-4-methoxyphenyl)-3-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]iminothiourea
CID 4124725
1-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-3-(3,4-dimethylphenyl)thiourea
CID 5128786
2-[[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-4-methyl-1H-pyrimidin-6-one
CID 135824234
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
1-[5-bromo-2-hydroxy-1-[(4-methylphenyl)methyl]indol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3595751
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
CID 3362907

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea (CID 4116966) is 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)/N=N/c2c(O)n(Cc3ccc(Cl)cc3)c3ccccc23)c(C)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is ACHVQJGJCHDDOD-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-15-12-16(2)22(17(3)13-15)27-25(32)29-28-23-20-6-4-5-7-21(20)30(24(23)31)14-18-8-10-19(26)11-9-18/h4-13,31H,14H2,1-3H3,(H,27,32)/b29-28+.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 463.01 g/mol, XLogP of 7.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4116966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).