1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C24H31N3O3S — CID 2157837

IUPAC1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31N3O3S/c1-15-7-8-20-19(11-15)18(16(2)26-20)9-10-27(24(31)25-3)14-17-12-21(28-4)23(30-6)22(13-17)29-5/h7-8,11-13,26H,9-10,14H2,1-6H3,(H,25,31)
InChIKeySQGPVRYEOOPCDV-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.36
Rot. Bonds8

About 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 2157837) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID2157837
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H31N3O3S/c1-15-7-8-20-19(11-15)18(16(2)26-20)9-10-27(24(31)25-3)14-17-12-21(28-4)23(30-6)22(13-17)29-5/h7-8,11-13,26H,9-10,14H2,1-6H3,(H,25,31)
InChIKeySQGPVRYEOOPCDV-UHFFFAOYSA-N
XLogP4.36
TPSA58.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2158022
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
3-(4-fluorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2157738
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828
3-benzyl-1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157849
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157855
2,3,4-trihydroxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 10187022
3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2158080
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-ethyl-1-(pyridin-2-ylmethyl)thiourea
CID 4182403
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157816

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 2157837) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is SQGPVRYEOOPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-15-7-8-20-19(11-15)18(16(2)26-20)9-10-27(24(31)25-3)14-17-12-21(28-4)23(30-6)22(13-17)29-5/h7-8,11-13,26H,9-10,14H2,1-6H3,(H,25,31).
What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 441.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2157837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).