N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide

C20H22ClN3O3S — CID 4512216

IUPACN-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C)cc2)c1
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-18(25)22-14-7-10-16(21)17(11-14)23-20(28)24-19(26)12-27-15-8-5-13(2)6-9-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBBVPKMNVFBQRLP-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.28
Rot. Bonds7

About N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide

N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide (PubChem CID 4512216) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
PubChem CID4512216
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C)cc2)c1
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-18(25)22-14-7-10-16(21)17(11-14)23-20(28)24-19(26)12-27-15-8-5-13(2)6-9-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBBVPKMNVFBQRLP-UHFFFAOYSA-N
XLogP4.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 4512219
2-(4-methylphenoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]acetamide
CID 4634338
N-[4-chloro-3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]butanamide
CID 112827932
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-hexoxybenzamide
CID 17174639
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[4-chloro-3-[(2-cyclopentylacetyl)carbamothioylamino]phenyl]butanamide
CID 54786752
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
N-[4-chloro-3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]propanamide
CID 2995282
N-[[2-chloro-5-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(4-methylphenoxy)acetamide
CID 54860191
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide?
The IUPAC name of N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide (CID 4512216) is N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide.
What is the SMILES notation for N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide?
The canonical SMILES for N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(C)cc2)c1.
What is the InChIKey of N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide?
The InChIKey is BBVPKMNVFBQRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-4-18(25)22-14-7-10-16(21)17(11-14)23-20(28)24-19(26)12-27-15-8-5-13(2)6-9-15/h5-11H,3-4,12H2,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide?
N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide has a molecular weight of 419.93 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]phenyl]butanamide is sourced from PubChem (CID 4512216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).