1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea

C19H20N4O2S — CID 3033097

IUPAC1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H20N4O2S/c1-12-16(15-5-3-4-6-17(15)20-12)11-18(24)22-23-19(26)21-13-7-9-14(25-2)10-8-13/h3-10,20H,11H2,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyYXYSIDKIONXQNM-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.05
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea

1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea (PubChem CID 3033097) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea
PubChem CID3033097
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H20N4O2S/c1-12-16(15-5-3-4-6-17(15)20-12)11-18(24)22-23-19(26)21-13-7-9-14(25-2)10-8-13/h3-10,20H,11H2,1-2H3,(H,22,24)(H2,21,23,26)
InChIKeyYXYSIDKIONXQNM-UHFFFAOYSA-N
XLogP3.05
TPSA78.18 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea (CID 3033097) is 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea is COc1ccc(NC(=S)NNC(=O)Cc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea?
The InChIKey is YXYSIDKIONXQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-12-16(15-5-3-4-6-17(15)20-12)11-18(24)22-23-19(26)21-13-7-9-14(25-2)10-8-13/h3-10,20H,11H2,1-2H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea?
1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea has a molecular weight of 368.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 3033097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).