S-(4-benzylsulfanylphenyl) carbamothioate

C14H13NOS2 — CID 145451020

IUPACS-(4-benzylsulfanylphenyl) carbamothioate
SMILESNC(=O)Sc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H13NOS2/c15-14(16)18-13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
InChIKeyKXYWJQHVZQEOKS-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.15
Rot. Bonds4

About S-(4-benzylsulfanylphenyl) carbamothioate

S-(4-benzylsulfanylphenyl) carbamothioate (PubChem CID 145451020) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is S-(4-benzylsulfanylphenyl) carbamothioate.

Molecular Properties

Compound NameS-(4-benzylsulfanylphenyl) carbamothioate
PubChem CID145451020
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC NameS-(4-benzylsulfanylphenyl) carbamothioate
SMILESNC(=O)Sc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H13NOS2/c15-14(16)18-13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16)
InChIKeyKXYWJQHVZQEOKS-UHFFFAOYSA-N
XLogP4.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl phenyl sulfide
CID 13255
Benzene, [(3-phenyl-2-propenyl)thio]-
CID 5370613
S-benzylthiocarbamate
CID 12258392
S-(4-methylphenyl) carbamothioate
CID 86114538
Benzyl phenyl sulfilimine
CID 129724433
3-Phenylprop-2-enylsulfanylbenzene
CID 576041
[(Z)-3-phenylprop-2-enyl]sulfanylbenzene
CID 92859473
4-(3-Phenylprop-2-enylsulfanyl)benzenethiol
CID 123203009
4,4'-Bis[phenylthiocarbomate]
CID 592511
1-Phenyl-2-(phenylthio)ethyl thiocyanate
CID 91711874
S-(2-phenylethyl) carbamothioate
CID 18726488
S-[phenyl(phenylsulfanyl)methyl] ethanethioate
CID 19885434

Frequently Asked Questions

What is the IUPAC name of S-(4-benzylsulfanylphenyl) carbamothioate?
The IUPAC name of S-(4-benzylsulfanylphenyl) carbamothioate (CID 145451020) is S-(4-benzylsulfanylphenyl) carbamothioate.
What is the SMILES notation for S-(4-benzylsulfanylphenyl) carbamothioate?
The canonical SMILES for S-(4-benzylsulfanylphenyl) carbamothioate is NC(=O)Sc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of S-(4-benzylsulfanylphenyl) carbamothioate?
The InChIKey is KXYWJQHVZQEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c15-14(16)18-13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,16).
What are the key properties of S-(4-benzylsulfanylphenyl) carbamothioate?
S-(4-benzylsulfanylphenyl) carbamothioate has a molecular weight of 275.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-benzylsulfanylphenyl) carbamothioate is sourced from PubChem (CID 145451020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).