N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide

C21H22N4O3S — CID 130380043

IUPACN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)14-7-9-15(10-8-14)28-12-19(26)24-25-21(29)23-20(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,13,22H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeyUATCPHIHKWCRBW-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds5

About N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide

N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide (PubChem CID 130380043) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide
PubChem CID130380043
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)14-7-9-15(10-8-14)28-12-19(26)24-25-21(29)23-20(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,13,22H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeyUATCPHIHKWCRBW-UHFFFAOYSA-N
XLogP3.01
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide (CID 130380043) is N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide?
The InChIKey is UATCPHIHKWCRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)14-7-9-15(10-8-14)28-12-19(26)24-25-21(29)23-20(27)17-11-22-18-6-4-3-5-16(17)18/h3-11,13,22H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide?
N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 130380043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).