N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C22H26ClN3O4S — CID 54784374

IUPACN-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C22H26ClN3O4S/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)20(27)25-21(31)24-17-9-8-16(23)13-18(17)26(28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,25,27,31)
InChIKeyWTABYWUXQJZOBR-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.56
Rot. Bonds8

About N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54784374) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54784374
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C22H26ClN3O4S/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)20(27)25-21(31)24-17-9-8-16(23)13-18(17)26(28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,25,27,31)
InChIKeyWTABYWUXQJZOBR-UHFFFAOYSA-N
XLogP5.56
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784258
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 54784285
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
CID 141462015
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-butyl-2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]benzamide
CID 54784279

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54784374) is N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is WTABYWUXQJZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)20(27)25-21(31)24-17-9-8-16(23)13-18(17)26(28)29/h6-9,12-13H,5,10-11H2,1-4H3,(H2,24,25,27,31).
What are the key properties of N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 463.99 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54784374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).