1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide

C22H24N4O3S — CID 130380160

IUPAC1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-14(2)15-8-10-17(11-9-15)29-13-20(27)24-25-22(30)23-21(28)19-12-16-6-4-5-7-18(16)26(19)3/h4-12,14H,13H2,1-3H3,(H,24,27)(H2,23,25,28,30)
InChIKeyUOCNJGDKNOFJFK-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.02
Rot. Bonds5

About 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide

1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide (PubChem CID 130380160) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide
PubChem CID130380160
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3n2C)cc1
InChIInChI=1S/C22H24N4O3S/c1-14(2)15-8-10-17(11-9-15)29-13-20(27)24-25-22(30)23-21(28)19-12-16-6-4-5-7-18(16)26(19)3/h4-12,14H,13H2,1-3H3,(H,24,27)(H2,23,25,28,30)
InChIKeyUOCNJGDKNOFJFK-UHFFFAOYSA-N
XLogP3.02
TPSA84.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide?
The IUPAC name of 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide (CID 130380160) is 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3n2C)cc1.
What is the InChIKey of 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide?
The InChIKey is UOCNJGDKNOFJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(2)15-8-10-17(11-9-15)29-13-20(27)24-25-22(30)23-21(28)19-12-16-6-4-5-7-18(16)26(19)3/h4-12,14H,13H2,1-3H3,(H,24,27)(H2,23,25,28,30).
What are the key properties of 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide?
1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]indole-2-carboxamide is sourced from PubChem (CID 130380160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).