butyl N-phenylsulfanylcarbothioylcarbamate

C12H15NO2S2 — CID 87668595

IUPACbutyl N-phenylsulfanylcarbothioylcarbamate
SMILESCCCCOC(=O)NC(=S)Sc1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-3-9-15-11(14)13-12(16)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,14,16)
InChIKeyONFOFXLCEPSEJJ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.59
Rot. Bonds4

About butyl N-phenylsulfanylcarbothioylcarbamate

butyl N-phenylsulfanylcarbothioylcarbamate (PubChem CID 87668595) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is butyl N-phenylsulfanylcarbothioylcarbamate.

Molecular Properties

Compound Namebutyl N-phenylsulfanylcarbothioylcarbamate
PubChem CID87668595
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Namebutyl N-phenylsulfanylcarbothioylcarbamate
SMILESCCCCOC(=O)NC(=S)Sc1ccccc1
InChIInChI=1S/C12H15NO2S2/c1-2-3-9-15-11(14)13-12(16)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,14,16)
InChIKeyONFOFXLCEPSEJJ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl N-(phenylcarbamoyl)carbamate
CID 67363969
butoxycarbonylcarbamic acid
CID 22136826
butyl N-anilinocarbamate
CID 57279128
butyl N-(1-phenylethyl)carbamate
CID 571821
pentyl N-phenoxycarbamate
CID 175308591
dodecyl N-phenylcarbamate
CID 521818
butyl N-(phenylsulfamoyl)carbamate
CID 131732175
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
methyl 4-(2-butoxy-2-oxo-1-phenylsulfanylethylidene)-1,3-dithietane-2-carboxylate
CID 88654208
butyl 3-phenylprop-2-ynoate
CID 11769566
2-(butoxycarbonylamino)ethyl benzoate
CID 570837

Frequently Asked Questions

What is the IUPAC name of butyl N-phenylsulfanylcarbothioylcarbamate?
The IUPAC name of butyl N-phenylsulfanylcarbothioylcarbamate (CID 87668595) is butyl N-phenylsulfanylcarbothioylcarbamate.
What is the SMILES notation for butyl N-phenylsulfanylcarbothioylcarbamate?
The canonical SMILES for butyl N-phenylsulfanylcarbothioylcarbamate is CCCCOC(=O)NC(=S)Sc1ccccc1.
What is the InChIKey of butyl N-phenylsulfanylcarbothioylcarbamate?
The InChIKey is ONFOFXLCEPSEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-3-9-15-11(14)13-12(16)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,13,14,16).
What are the key properties of butyl N-phenylsulfanylcarbothioylcarbamate?
butyl N-phenylsulfanylcarbothioylcarbamate has a molecular weight of 269.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-phenylsulfanylcarbothioylcarbamate is sourced from PubChem (CID 87668595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).