N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide

C18H19BrClN3O2S — CID 3719622

IUPACN-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCNC(=S)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C18H19BrClN3O2S/c1-12(24)22-13-4-2-5-15(10-13)25-9-3-8-21-18(26)23-14-6-7-16(19)17(20)11-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyVVVLXEITNXMBQJ-UHFFFAOYSA-N
MW456.79 g/mol
LogP4.82
Rot. Bonds7

About N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide

N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide (PubChem CID 3719622) has the molecular formula C18H19BrClN3O2S and a molecular weight of 456.79 g/mol. Its IUPAC name is N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
PubChem CID3719622
Molecular FormulaC18H19BrClN3O2S
Molecular Weight456.79 g/mol
Exact Mass455.01
IUPAC NameN-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCNC(=S)Nc2ccc(Br)c(Cl)c2)c1
InChIInChI=1S/C18H19BrClN3O2S/c1-12(24)22-13-4-2-5-15(10-13)25-9-3-8-21-18(26)23-14-6-7-16(19)17(20)11-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,22,24)(H2,21,23,26)
InChIKeyVVVLXEITNXMBQJ-UHFFFAOYSA-N
XLogP4.82
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.79
LogP ≤ 54.82
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-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(4-bromo-3-chlorophenyl)-3-(3-propoxypropyl)thiourea
CID 3732549
N-[4-[(4-bromo-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954823
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
N-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 3810433
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromo-3-chlorophenyl)-3-(3-cyclohexyloxypropyl)thiourea
CID 100699692
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]urea
CID 55910965
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The IUPAC name of N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide (CID 3719622) is N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCCCNC(=S)Nc2ccc(Br)c(Cl)c2)c1.
What is the InChIKey of N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
The InChIKey is VVVLXEITNXMBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O2S/c1-12(24)22-13-4-2-5-15(10-13)25-9-3-8-21-18(26)23-14-6-7-16(19)17(20)11-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,22,24)(H2,21,23,26).
What are the key properties of N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide?
N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide has a molecular weight of 456.79 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-bromo-3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide is sourced from PubChem (CID 3719622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).