N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide

C18H18Cl2N2O2S — CID 19188878

IUPACN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-12-15(20)4-2-5-16(12)21-18(25)22-17(23)6-3-11-24-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H2,21,22,23,25)
InChIKeyKRFPKEXBRNIVDA-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.97
Rot. Bonds6

About N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide

N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide (PubChem CID 19188878) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
PubChem CID19188878
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC NameN-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
SMILESCc1c(Cl)cccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2N2O2S/c1-12-15(20)4-2-5-16(12)21-18(25)22-17(23)6-3-11-24-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H2,21,22,23,25)
InChIKeyKRFPKEXBRNIVDA-UHFFFAOYSA-N
XLogP4.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 18292221
4-(4-acetylphenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 2666396
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
ethyl 4-[4-(4-chlorophenoxy)butanoylcarbamothioylamino]benzoate
CID 19188836

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide?
The IUPAC name of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide (CID 19188878) is N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide.
What is the SMILES notation for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide?
The canonical SMILES for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide is Cc1c(Cl)cccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide?
The InChIKey is KRFPKEXBRNIVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-12-15(20)4-2-5-16(12)21-18(25)22-17(23)6-3-11-24-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H2,21,22,23,25).
What are the key properties of N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide?
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide has a molecular weight of 397.33 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide is sourced from PubChem (CID 19188878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).