N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide

C18H19Cl2N3O2S — CID 2725843

IUPACN-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c19-14-4-3-13(16(20)10-14)11-23-18(26)22-8-7-21-17(25)9-12-1-5-15(24)6-2-12/h1-6,10,24H,7-9,11H2,(H,21,25)(H2,22,23,26)
InChIKeyVDHMFGNGDIZSBS-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.02
Rot. Bonds7

About N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide

N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide (PubChem CID 2725843) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
PubChem CID2725843
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide
SMILESO=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O2S/c19-14-4-3-13(16(20)10-14)11-23-18(26)22-8-7-21-17(25)9-12-1-5-15(24)6-2-12/h1-6,10,24H,7-9,11H2,(H,21,25)(H2,22,23,26)
InChIKeyVDHMFGNGDIZSBS-UHFFFAOYSA-N
XLogP3.02
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.02
H-Bond Donors ≤ 54
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

N-[2-[[2-(2,4-dichlorophenyl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 47038490
N-[2-(4-chlorophenyl)ethyl]-2-(2,4-dichlorophenyl)acetamide
CID 9217667
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 71919055
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide (CID 2725843) is N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide is O=C(Cc1ccc(O)cc1)NCCNC(=S)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
The InChIKey is VDHMFGNGDIZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c19-14-4-3-13(16(20)10-14)11-23-18(26)22-8-7-21-17(25)9-12-1-5-15(24)6-2-12/h1-6,10,24H,7-9,11H2,(H,21,25)(H2,22,23,26).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide?
N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide has a molecular weight of 412.34 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylcarbamothioylamino]ethyl]-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 2725843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).