butyl N'-benzamidocarbamimidothioate

C12H17N3OS — CID 11820943

IUPACbutyl N'-benzamidocarbamimidothioate
SMILESCCCCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-2-3-9-17-12(13)15-14-11(16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyQSXZQIFELZVSMW-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.18
Rot. Bonds5

About butyl N'-benzamidocarbamimidothioate

butyl N'-benzamidocarbamimidothioate (PubChem CID 11820943) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is butyl N'-benzamidocarbamimidothioate.

Molecular Properties

Compound Namebutyl N'-benzamidocarbamimidothioate
PubChem CID11820943
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Namebutyl N'-benzamidocarbamimidothioate
SMILESCCCCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C12H17N3OS/c1-2-3-9-17-12(13)15-14-11(16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,15)(H,14,16)
InChIKeyQSXZQIFELZVSMW-UHFFFAOYSA-N
XLogP2.18
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N'-benzamidocarbamimidothioate?
The IUPAC name of butyl N'-benzamidocarbamimidothioate (CID 11820943) is butyl N'-benzamidocarbamimidothioate.
What is the SMILES notation for butyl N'-benzamidocarbamimidothioate?
The canonical SMILES for butyl N'-benzamidocarbamimidothioate is CCCCS/C(N)=N/NC(=O)c1ccccc1.
What is the InChIKey of butyl N'-benzamidocarbamimidothioate?
The InChIKey is QSXZQIFELZVSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-2-3-9-17-12(13)15-14-11(16)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of butyl N'-benzamidocarbamimidothioate?
butyl N'-benzamidocarbamimidothioate has a molecular weight of 251.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-benzamidocarbamimidothioate is sourced from PubChem (CID 11820943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).