3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

C24H31N3OS2 — CID 2158144

IUPAC3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)NC3CCCCC3)c2c1
InChIInChI=1S/C24H31N3OS2/c1-17-21(22-15-19(28-2)10-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-4-3-5-8-18/h6,9-11,14-15,18,25H,3-5,7-8,12-13,16H2,1-2H3,(H,26,29)
InChIKeyBFOLMZIGMLKCIK-UHFFFAOYSA-N
MW441.67 g/mol
LogP5.80
Rot. Bonds7

About 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea

3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2158144) has the molecular formula C24H31N3OS2 and a molecular weight of 441.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2158144
Molecular FormulaC24H31N3OS2
Molecular Weight441.67 g/mol
Exact Mass441.19
IUPAC Name3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)NC3CCCCC3)c2c1
InChIInChI=1S/C24H31N3OS2/c1-17-21(22-15-19(28-2)10-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-4-3-5-8-18/h6,9-11,14-15,18,25H,3-5,7-8,12-13,16H2,1-2H3,(H,26,29)
InChIKeyBFOLMZIGMLKCIK-UHFFFAOYSA-N
XLogP5.80
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea (CID 2158144) is 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(=S)NC3CCCCC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is BFOLMZIGMLKCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS2/c1-17-21(22-15-19(28-2)10-11-23(22)25-17)12-13-27(16-20-9-6-14-30-20)24(29)26-18-7-4-3-5-8-18/h6,9-11,14-15,18,25H,3-5,7-8,12-13,16H2,1-2H3,(H,26,29).
What are the key properties of 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea?
3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 441.67 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2158144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).