3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea

C23H22ClN3OS — CID 4156509

IUPAC3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccco1)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3OS/c1-16-20(21-9-2-3-10-22(21)25-16)11-12-27(15-19-8-5-13-28-19)23(29)26-18-7-4-6-17(24)14-18/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,29)
InChIKeyGLYOMSKKJSLYFN-UHFFFAOYSA-N
MW423.97 g/mol
LogP6.16
Rot. Bonds6

About 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea

3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 4156509) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
PubChem CID4156509
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1ccco1)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H22ClN3OS/c1-16-20(21-9-2-3-10-22(21)25-16)11-12-27(15-19-8-5-13-28-19)23(29)26-18-7-4-6-17(24)14-18/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,29)
InChIKeyGLYOMSKKJSLYFN-UHFFFAOYSA-N
XLogP6.16
TPSA44.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
3-(3-fluorophenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 3406117
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2157787
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
3-(4-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157730
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)thiourea
CID 4096357
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)thiourea
CID 4135694
N-(3-chlorophenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31856117
3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157738

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 4156509) is 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is Cc1[nH]c2ccccc2c1CCN(Cc1ccco1)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
The InChIKey is GLYOMSKKJSLYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-16-20(21-9-2-3-10-22(21)25-16)11-12-27(15-19-8-5-13-28-19)23(29)26-18-7-4-6-17(24)14-18/h2-10,13-14,25H,11-12,15H2,1H3,(H,26,29).
What are the key properties of 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea?
3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 423.97 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 4156509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).