2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

C18H23N5O3S — CID 5170367

IUPAC2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C18H23N5O3S/c1-11-9-14(21-20-11)16(25)22-23-17(27)19-15(24)10-26-13-7-5-12(6-8-13)18(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,25)(H2,19,23,24,27)
InChIKeyQCQMHWHQTPFTDG-UHFFFAOYSA-N
MW389.48 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide

2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (PubChem CID 5170367) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
PubChem CID5170367
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)n[nH]1
InChIInChI=1S/C18H23N5O3S/c1-11-9-14(21-20-11)16(25)22-23-17(27)19-15(24)10-26-13-7-5-12(6-8-13)18(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,25)(H2,19,23,24,27)
InChIKeyQCQMHWHQTPFTDG-UHFFFAOYSA-N
XLogP1.73
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.73
H-Bond Donors ≤ 54
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-tert-butylphenoxy)acetyl]-5-methyl-1H-pyrazole-3-carbohydrazide
CID 3321462
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
2-(2-bromo-4-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4504420
2-(4-tert-butylphenoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]acetamide
CID 5161899
2-(2,4-dibromo-6-methylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide
CID 4510147
2-(4-tert-butylphenoxy)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 86992670
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-3-phenylpropanamide
CID 5089948
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]acetamide
CID 5259055
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
4-[2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 5167547
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-N-phenylbenzamide
CID 5118088

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide (CID 5170367) is 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is Cc1cc(C(=O)NNC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)n[nH]1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
The InChIKey is QCQMHWHQTPFTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-11-9-14(21-20-11)16(25)22-23-17(27)19-15(24)10-26-13-7-5-12(6-8-13)18(2,3)4/h5-9H,10H2,1-4H3,(H,20,21)(H,22,25)(H2,19,23,24,27).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide?
2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 5170367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).