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

C28H25N3S2 — CID 3576078

IUPAC1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H25N3S2/c32-28(29-18-22-14-9-17-33-22)30-19-24(20-10-3-1-4-11-20)26-23-15-7-8-16-25(23)31-27(26)21-12-5-2-6-13-21/h1-17,24,31H,18-19H2,(H2,29,30,32)
InChIKeyNVDLFKDVOQZCNE-UHFFFAOYSA-N
MW467.66 g/mol
LogP6.69
Rot. Bonds7

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

1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 3576078) has the molecular formula C28H25N3S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID3576078
Molecular FormulaC28H25N3S2
Molecular Weight467.66 g/mol
Exact Mass467.15
IUPAC Name1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCc1cccs1)NCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C28H25N3S2/c32-28(29-18-22-14-9-17-33-22)30-19-24(20-10-3-1-4-11-20)26-23-15-7-8-16-25(23)31-27(26)21-12-5-2-6-13-21/h1-17,24,31H,18-19H2,(H2,29,30,32)
InChIKeyNVDLFKDVOQZCNE-UHFFFAOYSA-N
XLogP6.69
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]urea
CID 118908898
1-[(1R)-1-(4-phenylphenyl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
CID 9111467
3-(2-amino-2-oxoethyl)sulfanyl-N-[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]propanamide
CID 51934315
(2S)-N-cyclopropyl-2-[[(2S)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]amino]propanamide
CID 8645210
5-methyl-2,4-dioxo-N-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 166335392
1-cyclopropyl-3-(thiophen-2-ylmethyl)thiourea
CID 2730103
N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 892758
N-[phenyl-(2-phenyl-1H-indol-3-yl)methyl]benzenesulfonamide
CID 118908821
1-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8771215
(S)-(2-phenyl-1H-indol-3-yl)-pyridin-4-ylmethanol
CID 7150227
[(3S)-2-oxooxolan-3-yl]-[(2R)-2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]azanium
CID 8645206
N-[2-(1H-indol-3-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 4880396

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea (CID 3576078) is 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea is S=C(NCc1cccs1)NCC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is NVDLFKDVOQZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3S2/c32-28(29-18-22-14-9-17-33-22)30-19-24(20-10-3-1-4-11-20)26-23-15-7-8-16-25(23)31-27(26)21-12-5-2-6-13-21/h1-17,24,31H,18-19H2,(H2,29,30,32).
What are the key properties of 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea?
1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 467.66 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethyl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3576078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).