1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea

C20H21FN5OS+ — CID 2013642

IUPAC1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2ccccc2n1C[NH+]1CCCC1
InChIInChI=1S/C20H20FN5OS/c21-14-7-9-15(10-8-14)22-20(28)24-23-18-16-5-1-2-6-17(16)26(19(18)27)13-25-11-3-4-12-25/h1-2,5-10,27H,3-4,11-13H2,(H,22,28)/p+1/b24-23+
InChIKeyWJRGLMJIUVLHIZ-WCWDXBQESA-O
MW398.49 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea

1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea (PubChem CID 2013642) has the molecular formula C20H21FN5OS+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
PubChem CID2013642
Molecular FormulaC20H21FN5OS+
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea
SMILESOc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2ccccc2n1C[NH+]1CCCC1
InChIInChI=1S/C20H20FN5OS/c21-14-7-9-15(10-8-14)22-20(28)24-23-18-16-5-1-2-6-17(16)26(19(18)27)13-25-11-3-4-12-25/h1-2,5-10,27H,3-4,11-13H2,(H,22,28)/p+1/b24-23+
InChIKeyWJRGLMJIUVLHIZ-WCWDXBQESA-O
XLogP3.60
TPSA66.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
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-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
1-(2,4-dimethylphenyl)-3-[1-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 4615318
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-[5-fluoro-2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-3-(4-fluorophenyl)thiourea
CID 135950051
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
CID 2311216
1-(3-chloro-2-methylphenyl)-3-[2-hydroxy-1-[(4-phenylpiperazin-1-ium-1-yl)methyl]indol-3-yl]iminothiourea
CID 4048734
1-(3,4-dimethoxyphenyl)-3-(1-ethyl-2-hydroxyindol-3-yl)iminothiourea
CID 4684016
1-(1-ethyl-5-fluoro-2-hydroxyindol-3-yl)imino-3-(4-methoxyphenyl)thiourea
CID 156828461
N-[2-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-3-yl]iminopyridine-3-carboxamide
CID 135848862
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-[1-[(2,5-dimethylphenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-ethylphenyl)thiourea
CID 3358595
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-(4-chlorophenoxy)acetamide
CID 2309760

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea (CID 2013642) is 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea is Oc1c(/N=N/C(=S)Nc2ccc(F)cc2)c2ccccc2n1C[NH+]1CCCC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea?
The InChIKey is WJRGLMJIUVLHIZ-WCWDXBQESA-O. The full InChI is InChI=1S/C20H20FN5OS/c21-14-7-9-15(10-8-14)22-20(28)24-23-18-16-5-1-2-6-17(16)26(19(18)27)13-25-11-3-4-12-25/h1-2,5-10,27H,3-4,11-13H2,(H,22,28)/p+1/b24-23+.
What are the key properties of 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea?
1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea has a molecular weight of 398.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-hydroxy-1-(pyrrolidin-1-ium-1-ylmethyl)indol-3-yl]iminothiourea is sourced from PubChem (CID 2013642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).