methyl N-benzyl-N-propylcarbamodithioate

C12H17NS2 — CID 10955656

IUPACmethyl N-benzyl-N-propylcarbamodithioate
SMILESCCCN(Cc1ccccc1)C(=S)SC
InChIInChI=1S/C12H17NS2/c1-3-9-13(12(14)15-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyBUZUPMLXFTYCHR-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.55
Rot. Bonds4

About methyl N-benzyl-N-propylcarbamodithioate

methyl N-benzyl-N-propylcarbamodithioate (PubChem CID 10955656) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is methyl N-benzyl-N-propylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-benzyl-N-propylcarbamodithioate
PubChem CID10955656
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Namemethyl N-benzyl-N-propylcarbamodithioate
SMILESCCCN(Cc1ccccc1)C(=S)SC
InChIInChI=1S/C12H17NS2/c1-3-9-13(12(14)15-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyBUZUPMLXFTYCHR-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 methyl N-benzyl-N-propylcarbamodithioate?
The IUPAC name of methyl N-benzyl-N-propylcarbamodithioate (CID 10955656) is methyl N-benzyl-N-propylcarbamodithioate.
What is the SMILES notation for methyl N-benzyl-N-propylcarbamodithioate?
The canonical SMILES for methyl N-benzyl-N-propylcarbamodithioate is CCCN(Cc1ccccc1)C(=S)SC.
What is the InChIKey of methyl N-benzyl-N-propylcarbamodithioate?
The InChIKey is BUZUPMLXFTYCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-3-9-13(12(14)15-2)10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of methyl N-benzyl-N-propylcarbamodithioate?
methyl N-benzyl-N-propylcarbamodithioate has a molecular weight of 239.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-propylcarbamodithioate is sourced from PubChem (CID 10955656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).