S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate

C13H17Br2NOS — CID 57173149

IUPACS-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate
SMILESCCCN(CC(Br)CBr)C(=O)Sc1ccccc1
InChIInChI=1S/C13H17Br2NOS/c1-2-8-16(10-11(15)9-14)13(17)18-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXCDFDWYRRLUOEI-UHFFFAOYSA-N
MW395.16 g/mol
LogP4.77
Rot. Bonds6

About S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate

S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate (PubChem CID 57173149) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate.

Molecular Properties

Compound NameS-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate
PubChem CID57173149
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC NameS-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate
SMILESCCCN(CC(Br)CBr)C(=O)Sc1ccccc1
InChIInChI=1S/C13H17Br2NOS/c1-2-8-16(10-11(15)9-14)13(17)18-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXCDFDWYRRLUOEI-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl N,N-dipropylcarbamodithioate
CID 132502476
2-phenyl-2-phenylsulfanyl-N,N-dipropylacetamide
CID 3702485
ethyl 2-bromo-3-[(2-bromo-3-ethoxy-3-oxopropyl)-phenylsulfanylamino]propanoate
CID 156520250
2-amino-N,N-dipropylbenzamide
CID 16769117
2-hydroxy-2-phenyl-N,N-dipropylacetamide
CID 54160997
N-(2-phenylsulfanylphenyl)-N',N'-dipropyloxamide
CID 108515194
2,3-dibromopropylsulfanylbenzene
CID 102184540
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
ethane;1-[phenylsulfanyl(propyl)amino]ethanol
CID 177142250
2-amino-N,N-dipropylbenzamide;hydrochloride
CID 119943594
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67818456
N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
CID 78968777

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate?
The IUPAC name of S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate (CID 57173149) is S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate.
What is the SMILES notation for S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate?
The canonical SMILES for S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate is CCCN(CC(Br)CBr)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate?
The InChIKey is XCDFDWYRRLUOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c1-2-8-16(10-11(15)9-14)13(17)18-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate?
S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate has a molecular weight of 395.16 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-(2,3-dibromopropyl)-N-propylcarbamothioate is sourced from PubChem (CID 57173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).