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

C23H23N3S2 — CID 2157785

IUPAC1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)Nc1ccccc1
InChIInChI=1S/C23H23N3S2/c1-17-20(21-11-5-6-12-22(21)24-17)13-14-26(16-19-10-7-15-28-19)23(27)25-18-8-3-2-4-9-18/h2-12,15,24H,13-14,16H2,1H3,(H,25,27)
InChIKeyUZBLYDKXPZUIQZ-UHFFFAOYSA-N
MW405.59 g/mol
LogP5.98
Rot. Bonds6

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

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 2157785) has the molecular formula C23H23N3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID2157785
Molecular FormulaC23H23N3S2
Molecular Weight405.59 g/mol
Exact Mass405.13
IUPAC Name1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)Nc1ccccc1
InChIInChI=1S/C23H23N3S2/c1-17-20(21-11-5-6-12-22(21)24-17)13-14-26(16-19-10-7-15-28-19)23(27)25-18-8-3-2-4-9-18/h2-12,15,24H,13-14,16H2,1H3,(H,25,27)
InChIKeyUZBLYDKXPZUIQZ-UHFFFAOYSA-N
XLogP5.98
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 55.98
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea (CID 2157785) is 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea is Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is UZBLYDKXPZUIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3S2/c1-17-20(21-11-5-6-12-22(21)24-17)13-14-26(16-19-10-7-15-28-19)23(27)25-18-8-3-2-4-9-18/h2-12,15,24H,13-14,16H2,1H3,(H,25,27).
What are the key properties of 1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea?
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 405.59 g/mol, XLogP of 5.98, 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-phenyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2157785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).