N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide

C18H20N4O3S — CID 130380038

IUPACN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-6-8-14(9-7-13)25-11-16(23)21-22-18(26)20-17(24)15-5-3-4-10-19-15/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24,26)
InChIKeyKSBVZLSEDCCMFC-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.92
Rot. Bonds5

About N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide

N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide (PubChem CID 130380038) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide
PubChem CID130380038
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-6-8-14(9-7-13)25-11-16(23)21-22-18(26)20-17(24)15-5-3-4-10-19-15/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24,26)
InChIKeyKSBVZLSEDCCMFC-UHFFFAOYSA-N
XLogP1.92
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.92
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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Related Compounds

N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]pyridine-3-carboxamide
CID 2043605
N'-[2-(3,5-dimethylphenoxy)acetyl]pyridine-2-carbohydrazide
CID 16330911
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967
N-[2-[[2-(3-methylphenoxy)acetyl]amino]ethyl]pyridine-2-carboxamide
CID 2991309
N'-[4-(3-methylphenoxy)butanoyl]pyridine-2-carbohydrazide
CID 4790014
N'-[4-(4-methylphenoxy)butanoyl]pyridine-2-carbohydrazide
CID 4790015
N'-[2-(4-methoxyphenyl)acetyl]pyridine-2-carbohydrazide
CID 5099490
N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-1H-indole-2-carboxamide
CID 130380041
(E)-3-(4-methoxyphenyl)-N-[(pyridine-3-carbonylamino)carbamothioyl]prop-2-enamide
CID 1933039
N'-[4-(4-acetylphenoxy)butanoyl]pyridine-2-carbohydrazide
CID 9441485
2-(4-methylphenoxy)-N-[3-(2-pyridylcarbonylamino)propyl]acetamide
CID 2987107
Pyridine-2-carboxylic acid {3-[2-(3,4-dimethyl-phenoxy)-acetylamino]-propyl}-amide
CID 6490917

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide?
The IUPAC name of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide (CID 130380038) is N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide?
The InChIKey is KSBVZLSEDCCMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(2)13-6-8-14(9-7-13)25-11-16(23)21-22-18(26)20-17(24)15-5-3-4-10-19-15/h3-10,12H,11H2,1-2H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide?
N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]pyridine-2-carboxamide is sourced from PubChem (CID 130380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).