benzyl carbamodithioate

C8H9NS2 — CID 3033101

IUPACbenzyl carbamodithioate
SMILESNC(=S)SCc1ccccc1
InChIInChI=1S/C8H9NS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyMRVHGCMXWNDJBQ-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.16
Rot. Bonds2

About benzyl carbamodithioate

benzyl carbamodithioate (PubChem CID 3033101) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is benzyl carbamodithioate.

Molecular Properties

Compound Namebenzyl carbamodithioate
PubChem CID3033101
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Namebenzyl carbamodithioate
SMILESNC(=S)SCc1ccccc1
InChIInChI=1S/C8H9NS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKeyMRVHGCMXWNDJBQ-UHFFFAOYSA-N
XLogP2.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl carbamodithioate?
The IUPAC name of benzyl carbamodithioate (CID 3033101) is benzyl carbamodithioate.
What is the SMILES notation for benzyl carbamodithioate?
The canonical SMILES for benzyl carbamodithioate is NC(=S)SCc1ccccc1.
What is the InChIKey of benzyl carbamodithioate?
The InChIKey is MRVHGCMXWNDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10).
What are the key properties of benzyl carbamodithioate?
benzyl carbamodithioate has a molecular weight of 183.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamodithioate is sourced from PubChem (CID 3033101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).