bis(benzylsulfanyl)carbamic acid

C15H15NO2S2 — CID 18407492

IUPACbis(benzylsulfanyl)carbamic acid
SMILESO=C(O)N(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H15NO2S2/c17-15(18)16(19-11-13-7-3-1-4-8-13)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKeyKUWBTQSZBBKZJB-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.66
Rot. Bonds6

About bis(benzylsulfanyl)carbamic acid

bis(benzylsulfanyl)carbamic acid (PubChem CID 18407492) has the molecular formula C15H15NO2S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is bis(benzylsulfanyl)carbamic acid.

Molecular Properties

Compound Namebis(benzylsulfanyl)carbamic acid
PubChem CID18407492
Molecular FormulaC15H15NO2S2
Molecular Weight305.42 g/mol
Exact Mass305.05
IUPAC Namebis(benzylsulfanyl)carbamic acid
SMILESO=C(O)N(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C15H15NO2S2/c17-15(18)16(19-11-13-7-3-1-4-8-13)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKeyKUWBTQSZBBKZJB-UHFFFAOYSA-N
XLogP4.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-benzylsulfanylthiohydroxylamine
CID 141268379
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
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CID 18704089
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
S-benzyl ethanethioate;propanoic acid
CID 157378732
1,3-diphenylpropan-2-yl(phenyl)carbamic acid
CID 11051156
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CID 88841648
S-benzyl N-(oxomethylidene)carbamothioate
CID 12673105
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
acetic acid;benzylsulfanylmethylbenzene;guanidine
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benzyl(bromo)carbamic acid
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Frequently Asked Questions

What is the IUPAC name of bis(benzylsulfanyl)carbamic acid?
The IUPAC name of bis(benzylsulfanyl)carbamic acid (CID 18407492) is bis(benzylsulfanyl)carbamic acid.
What is the SMILES notation for bis(benzylsulfanyl)carbamic acid?
The canonical SMILES for bis(benzylsulfanyl)carbamic acid is O=C(O)N(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of bis(benzylsulfanyl)carbamic acid?
The InChIKey is KUWBTQSZBBKZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S2/c17-15(18)16(19-11-13-7-3-1-4-8-13)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18).
What are the key properties of bis(benzylsulfanyl)carbamic acid?
bis(benzylsulfanyl)carbamic acid has a molecular weight of 305.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzylsulfanyl)carbamic acid is sourced from PubChem (CID 18407492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).