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

C24H25N3S2 — CID 2157787

IUPAC1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C24H25N3S2/c1-17-7-5-8-19(15-17)26-24(28)27(16-20-9-6-14-29-20)13-12-21-18(2)25-23-11-4-3-10-22(21)23/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,28)
InChIKeyBVGQZHOBCAAQGG-UHFFFAOYSA-N
MW419.62 g/mol
LogP6.29
Rot. Bonds6

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

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157787) has the molecular formula C24H25N3S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157787
Molecular FormulaC24H25N3S2
Molecular Weight419.62 g/mol
Exact Mass419.15
IUPAC Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1
InChIInChI=1S/C24H25N3S2/c1-17-7-5-8-19(15-17)26-24(28)27(16-20-9-6-14-29-20)13-12-21-18(2)25-23-11-4-3-10-22(21)23/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,28)
InChIKeyBVGQZHOBCAAQGG-UHFFFAOYSA-N
XLogP6.29
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 56.29
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

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2157752
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2157872
3-(3-chlorophenyl)-1-(furan-2-ylmethyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4156509
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 2158148
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 2158140
3-(2,5-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157756
3-(2,4-dimethylphenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)thiourea
CID 2157758
3-ethyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
CID 2158141
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 2157787) is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccccc23)Cc2cccs2)c1.
What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is BVGQZHOBCAAQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3S2/c1-17-7-5-8-19(15-17)26-24(28)27(16-20-9-6-14-29-20)13-12-21-18(2)25-23-11-4-3-10-22(21)23/h3-11,14-15,25H,12-13,16H2,1-2H3,(H,26,28).
What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 419.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).