1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea

C21H22ClN5O2S — CID 4048737

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
SMILESCc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(CN2CCOCC2)c2ccccc12
InChIInChI=1S/C21H22ClN5O2S/c1-14-16(22)6-4-7-17(14)23-21(30)25-24-19-15-5-2-3-8-18(15)27(20(19)28)13-26-9-11-29-12-10-26/h2-8,28H,9-13H2,1H3,(H,23,30)/b25-24+
InChIKeyBEXDEKNUIONNCY-OCOZRVBESA-N
MW443.96 g/mol
LogP5.08
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea

1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea (PubChem CID 4048737) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
PubChem CID4048737
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
SMILESCc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(CN2CCOCC2)c2ccccc12
InChIInChI=1S/C21H22ClN5O2S/c1-14-16(22)6-4-7-17(14)23-21(30)25-24-19-15-5-2-3-8-18(15)27(20(19)28)13-26-9-11-29-12-10-26/h2-8,28H,9-13H2,1H3,(H,23,30)/b25-24+
InChIKeyBEXDEKNUIONNCY-OCOZRVBESA-N
XLogP5.08
TPSA74.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
CID 4048734
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
1-(3-chloro-2-methylphenyl)-3-[1-[[cyclohexyl-[(4-methylphenyl)methyl]amino]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4048745
3-[(4-methylphenyl)diazenyl]-1-(morpholin-4-ylmethyl)indol-2-ol
CID 4311773
N'-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-N-phenyloxamide
CID 3838815
1-[1-[(4-cyclohexylpiperazin-1-yl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,6-diethylphenyl)thiourea
CID 135863225
4-bromo-N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminobenzamide
CID 135671924
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-(2,4-dimethylphenyl)-3-(2-hydroxy-1-propylindol-3-yl)iminothiourea
CID 4154631
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea (CID 4048737) is 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea is Cc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(CN2CCOCC2)c2ccccc12.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea?
The InChIKey is BEXDEKNUIONNCY-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-14-16(22)6-4-7-17(14)23-21(30)25-24-19-15-5-2-3-8-18(15)27(20(19)28)13-26-9-11-29-12-10-26/h2-8,28H,9-13H2,1H3,(H,23,30)/b25-24+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea?
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea has a molecular weight of 443.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea is sourced from PubChem (CID 4048737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).