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

C21H22N4O3S — CID 130380041

IUPACN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)14-7-9-16(10-8-14)28-12-19(26)24-25-21(29)23-20(27)18-11-15-5-3-4-6-17(15)22-18/h3-11,13,22H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeySLJGYDFITBHRRU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.01
Rot. Bonds5

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

N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (PubChem CID 130380041) 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-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
PubChem CID130380041
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)14-7-9-16(10-8-14)28-12-19(26)24-25-21(29)23-20(27)18-11-15-5-3-4-6-17(15)22-18/h3-11,13,22H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeySLJGYDFITBHRRU-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 130380038
CID 130380038
CID 56971015
CID 56971015
CID 6878230
CID 6878230
CID 130380043
CID 130380043
CID 130380157
CID 130380157
CID 130380158
CID 130380158
CID 130380160
CID 130380160
CID 130380163
CID 130380163
CID 130380166
CID 130380166
CID 130380167
CID 130380167
CID 3033086
CID 3033086
CID 3033097
CID 3033097

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide (CID 130380041) is N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide?
The InChIKey is SLJGYDFITBHRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)14-7-9-16(10-8-14)28-12-19(26)24-25-21(29)23-20(27)18-11-15-5-3-4-6-17(15)22-18/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-2-carboxamide?
N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-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-2-carboxamide is sourced from PubChem (CID 130380041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).