1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea

C19H18N4OS2 — CID 1274730

IUPAC1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NN1C(=O)CS[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N4OS2/c1-12-6-2-4-8-15(12)21-19(25)22-23-17(24)11-26-18(23)14-10-20-16-9-5-3-7-13(14)16/h2-10,18,20H,11H2,1H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyZYEZJAOXYRYANL-SFHVURJKSA-N
MW382.51 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea

1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 1274730) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID1274730
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NN1C(=O)CS[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N4OS2/c1-12-6-2-4-8-15(12)21-19(25)22-23-17(24)11-26-18(23)14-10-20-16-9-5-3-7-13(14)16/h2-10,18,20H,11H2,1H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyZYEZJAOXYRYANL-SFHVURJKSA-N
XLogP3.95
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea (CID 1274730) is 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NN1C(=O)CS[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is ZYEZJAOXYRYANL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-12-6-2-4-8-15(12)21-19(25)22-23-17(24)11-26-18(23)14-10-20-16-9-5-3-7-13(14)16/h2-10,18,20H,11H2,1H3,(H2,21,22,25)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea?
1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 382.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 1274730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).