N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide

C18H20ClN3O2S — CID 3719601

IUPACN-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCNC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2S/c1-13(23)21-16-7-3-8-17(12-16)24-10-4-9-20-18(25)22-15-6-2-5-14(19)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyZDIOFHNRWZQAHS-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.05
Rot. Bonds7

About N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide

N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide (PubChem CID 3719601) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
PubChem CID3719601
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC NameN-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCNC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H20ClN3O2S/c1-13(23)21-16-7-3-8-17(12-16)24-10-4-9-20-18(25)22-15-6-2-5-14(19)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyZDIOFHNRWZQAHS-UHFFFAOYSA-N
XLogP4.05
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.05
H-Bond Donors ≤ 53
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-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719622
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-(3-propoxyphenyl)urea
CID 17096715
N-[3-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111176753
N-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 3810433
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133229
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(2,4-dichlorophenyl)thiourea
CID 25128278
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
1-[8-[3-(carbamothioylamino)phenoxy]octyl]-3-(3,5-dimethylphenyl)thiourea
CID 25127312

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide (CID 3719601) is N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCCCNC(=S)Nc2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The InChIKey is ZDIOFHNRWZQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-13(23)21-16-7-3-8-17(12-16)24-10-4-9-20-18(25)22-15-6-2-5-14(19)11-15/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,21,23)(H2,20,22,25).
What are the key properties of N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide has a molecular weight of 377.90 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide is sourced from PubChem (CID 3719601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).