1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea

C28H21N5O2S — CID 172699547

IUPAC1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)NCc1ccccc1
InChIInChI=1S/C28H21N5O2S/c34-26-24(20-15-29-22-12-6-4-10-18(20)22)25(21-16-30-23-13-7-5-11-19(21)23)27(35)33(26)32-28(36)31-14-17-8-2-1-3-9-17/h1-13,15-16,29-30H,14H2,(H2,31,32,36)
InChIKeyCTWMNSNCRYOHKT-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.51
Rot. Bonds5

About 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea

1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea (PubChem CID 172699547) has the molecular formula C28H21N5O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea
PubChem CID172699547
Molecular FormulaC28H21N5O2S
Molecular Weight491.58 g/mol
Exact Mass491.14
IUPAC Name1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea
SMILESO=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)NCc1ccccc1
InChIInChI=1S/C28H21N5O2S/c34-26-24(20-15-29-22-12-6-4-10-18(20)22)25(21-16-30-23-13-7-5-11-19(21)23)27(35)33(26)32-28(36)31-14-17-8-2-1-3-9-17/h1-13,15-16,29-30H,14H2,(H2,31,32,36)
InChIKeyCTWMNSNCRYOHKT-UHFFFAOYSA-N
XLogP4.51
TPSA93.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]-3-(3-chlorophenyl)thiourea
CID 172803954
3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
CID 54317988
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
3-(1H-indol-3-yl)-1-methyl-4-[1-(2-phenylethyl)indol-3-yl]pyrrole-2,5-dione
CID 148910370
1-benzyl-3-(1H-indol-3-yl)urea
CID 7615984
methyl (2S)-2-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]propanoate
CID 46218510
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
1-(azepan-1-yl)-3-benzylthiourea
CID 1280764
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)ethanethioamide
CID 2973316
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea?
The IUPAC name of 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea (CID 172699547) is 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea is O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea?
The InChIKey is CTWMNSNCRYOHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2S/c34-26-24(20-15-29-22-12-6-4-10-18(20)22)25(21-16-30-23-13-7-5-11-19(21)23)27(35)33(26)32-28(36)31-14-17-8-2-1-3-9-17/h1-13,15-16,29-30H,14H2,(H2,31,32,36).
What are the key properties of 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea?
1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea has a molecular weight of 491.58 g/mol, XLogP of 4.51, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3,4-bis(1H-indol-3-yl)-2,5-dioxopyrrol-1-yl]thiourea is sourced from PubChem (CID 172699547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).