1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea

C27H28ClN6OS+ — CID 4048734

IUPAC1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
SMILESCc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H27ClN6OS/c1-19-22(28)11-7-12-23(19)29-27(36)31-30-25-21-10-5-6-13-24(21)34(26(25)35)18-32-14-16-33(17-15-32)20-8-3-2-4-9-20/h2-13,35H,14-18H2,1H3,(H,29,36)/p+1/b31-30+
InChIKeyPICNRCXDCDQMFY-NVQSTNCTSA-O
MW520.08 g/mol
LogP5.15
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea

1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea (PubChem CID 4048734) has the molecular formula C27H28ClN6OS+ and a molecular weight of 520.08 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
PubChem CID4048734
Molecular FormulaC27H28ClN6OS+
Molecular Weight520.08 g/mol
Exact Mass519.17
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
SMILESCc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C27H27ClN6OS/c1-19-22(28)11-7-12-23(19)29-27(36)31-30-25-21-10-5-6-13-24(21)34(26(25)35)18-32-14-16-33(17-15-32)20-8-3-2-4-9-20/h2-13,35H,14-18H2,1H3,(H,29,36)/p+1/b31-30+
InChIKeyPICNRCXDCDQMFY-NVQSTNCTSA-O
XLogP5.15
TPSA69.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 55.15
H-Bond Donors ≤ 53
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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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminothiourea
CID 4048737
1-(2,4-dimethylphenyl)-3-[2-hydroxy-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]indol-3-yl]iminothiourea
CID 4615320
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
CID 2013642
1-(2,3-dimethylphenyl)-3-[1-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 136754531
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
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
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
ethyl 1-[[2-hydroxy-3-[(2-methoxyphenyl)carbamothioyldiazenyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 135863233
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
1-(1-butyl-2-hydroxyindol-3-yl)imino-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea (CID 4048734) is 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea is Cc1c(Cl)cccc1NC(=S)/N=N/c1c(O)n(C[NH+]2CCN(c3ccccc3)CC2)c2ccccc12.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea?
The InChIKey is PICNRCXDCDQMFY-NVQSTNCTSA-O. The full InChI is InChI=1S/C27H27ClN6OS/c1-19-22(28)11-7-12-23(19)29-27(36)31-30-25-21-10-5-6-13-24(21)34(26(25)35)18-32-14-16-33(17-15-32)20-8-3-2-4-9-20/h2-13,35H,14-18H2,1H3,(H,29,36)/p+1/b31-30+.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea?
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea has a molecular weight of 520.08 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea is sourced from PubChem (CID 4048734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).