phenacylsulfanyl N-butylcarbamodithioate

C13H17NOS3 — CID 110192273

IUPACphenacylsulfanyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SSCC(=O)c1ccccc1
InChIInChI=1S/C13H17NOS3/c1-2-3-9-14-13(16)18-17-10-12(15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyNGGRVBJOPNQSKQ-UHFFFAOYSA-N
MW299.49 g/mol
LogP3.93
Rot. Bonds7

About phenacylsulfanyl N-butylcarbamodithioate

phenacylsulfanyl N-butylcarbamodithioate (PubChem CID 110192273) has the molecular formula C13H17NOS3 and a molecular weight of 299.49 g/mol. Its IUPAC name is phenacylsulfanyl N-butylcarbamodithioate.

Molecular Properties

Compound Namephenacylsulfanyl N-butylcarbamodithioate
PubChem CID110192273
Molecular FormulaC13H17NOS3
Molecular Weight299.49 g/mol
Exact Mass299.05
IUPAC Namephenacylsulfanyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SSCC(=O)c1ccccc1
InChIInChI=1S/C13H17NOS3/c1-2-3-9-14-13(16)18-17-10-12(15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16)
InChIKeyNGGRVBJOPNQSKQ-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenacylsulfanyl N-propan-2-ylcarbamodithioate
CID 110189952
N-butyl-3-phenylprop-2-ynamide
CID 141247412
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
1-phenyl-3-sulfanylidenetetradecan-1-one
CID 23346878
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
N-[4-(butylamino)-4-oxobutyl]benzamide
CID 78795173
ethane;1-phenylpentan-1-one
CID 143728184
2-ethylsulfanyl-1-phenylethanone
CID 2776060
phenacyl N,N-diphenylcarbamodithioate
CID 86113717
N-butyl-4-phenylbenzamide
CID 3637649
2-(hexylamino)-1-phenylethanone
CID 82101185

Frequently Asked Questions

What is the IUPAC name of phenacylsulfanyl N-butylcarbamodithioate?
The IUPAC name of phenacylsulfanyl N-butylcarbamodithioate (CID 110192273) is phenacylsulfanyl N-butylcarbamodithioate.
What is the SMILES notation for phenacylsulfanyl N-butylcarbamodithioate?
The canonical SMILES for phenacylsulfanyl N-butylcarbamodithioate is CCCCNC(=S)SSCC(=O)c1ccccc1.
What is the InChIKey of phenacylsulfanyl N-butylcarbamodithioate?
The InChIKey is NGGRVBJOPNQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS3/c1-2-3-9-14-13(16)18-17-10-12(15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,14,16).
What are the key properties of phenacylsulfanyl N-butylcarbamodithioate?
phenacylsulfanyl N-butylcarbamodithioate has a molecular weight of 299.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacylsulfanyl N-butylcarbamodithioate is sourced from PubChem (CID 110192273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).