N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide

C22H27N3O4S — CID 1294751

IUPACN-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)COc2cccc(C)c2C)ccc1NC(=O)C(C)C
InChIInChI=1S/C22H27N3O4S/c1-13(2)21(27)24-17-10-9-16(11-19(17)28-5)23-22(30)25-20(26)12-29-18-8-6-7-14(3)15(18)4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,30)
InChIKeyJCFYXAOXHIQHGW-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.80
Rot. Bonds7

About N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide

N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide (PubChem CID 1294751) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide
PubChem CID1294751
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)COc2cccc(C)c2C)ccc1NC(=O)C(C)C
InChIInChI=1S/C22H27N3O4S/c1-13(2)21(27)24-17-10-9-16(11-19(17)28-5)23-22(30)25-20(26)12-29-18-8-6-7-14(3)15(18)4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,30)
InChIKeyJCFYXAOXHIQHGW-UHFFFAOYSA-N
XLogP3.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]-2-methylbenzamide
CID 953068
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671
2-(2,3-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 720608
N-[3-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]phenyl]-2-methylpropanamide
CID 4307486
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
N-(3-amino-4-methylphenyl)-2-(2,3-dimethylphenoxy)acetamide
CID 28867346
3,4-dimethoxy-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 6459943
N-[5-[[2-(2,3-dimethylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761130

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide (CID 1294751) is N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide is COc1cc(NC(=S)NC(=O)COc2cccc(C)c2C)ccc1NC(=O)C(C)C.
What is the InChIKey of N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide?
The InChIKey is JCFYXAOXHIQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-13(2)21(27)24-17-10-9-16(11-19(17)28-5)23-22(30)25-20(26)12-29-18-8-6-7-14(3)15(18)4/h6-11,13H,12H2,1-5H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide?
N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide has a molecular weight of 429.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,3-dimethylphenoxy)acetyl]carbamothioylamino]-2-methoxyphenyl]-2-methylpropanamide is sourced from PubChem (CID 1294751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).