ethyl N-[2-(propanethioylamino)propyl]carbamodithioate

C9H18N2S3 — CID 21360961

IUPACethyl N-[2-(propanethioylamino)propyl]carbamodithioate
SMILESCCSC(=S)NCC(C)NC(=S)CC
InChIInChI=1S/C9H18N2S3/c1-4-8(12)11-7(3)6-10-9(13)14-5-2/h7H,4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyXXRKRUZUPIHUBG-UHFFFAOYSA-N
MW250.46 g/mol
LogP2.33
Rot. Bonds5

About ethyl N-[2-(propanethioylamino)propyl]carbamodithioate

ethyl N-[2-(propanethioylamino)propyl]carbamodithioate (PubChem CID 21360961) has the molecular formula C9H18N2S3 and a molecular weight of 250.46 g/mol. Its IUPAC name is ethyl N-[2-(propanethioylamino)propyl]carbamodithioate.

Molecular Properties

Compound Nameethyl N-[2-(propanethioylamino)propyl]carbamodithioate
PubChem CID21360961
Molecular FormulaC9H18N2S3
Molecular Weight250.46 g/mol
Exact Mass250.06
IUPAC Nameethyl N-[2-(propanethioylamino)propyl]carbamodithioate
SMILESCCSC(=S)NCC(C)NC(=S)CC
InChIInChI=1S/C9H18N2S3/c1-4-8(12)11-7(3)6-10-9(13)14-5-2/h7H,4-6H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyXXRKRUZUPIHUBG-UHFFFAOYSA-N
XLogP2.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethyl N-[2-(propanethioylamino)propyl]carbamodithioate?
The IUPAC name of ethyl N-[2-(propanethioylamino)propyl]carbamodithioate (CID 21360961) is ethyl N-[2-(propanethioylamino)propyl]carbamodithioate.
What is the SMILES notation for ethyl N-[2-(propanethioylamino)propyl]carbamodithioate?
The canonical SMILES for ethyl N-[2-(propanethioylamino)propyl]carbamodithioate is CCSC(=S)NCC(C)NC(=S)CC.
What is the InChIKey of ethyl N-[2-(propanethioylamino)propyl]carbamodithioate?
The InChIKey is XXRKRUZUPIHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S3/c1-4-8(12)11-7(3)6-10-9(13)14-5-2/h7H,4-6H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of ethyl N-[2-(propanethioylamino)propyl]carbamodithioate?
ethyl N-[2-(propanethioylamino)propyl]carbamodithioate has a molecular weight of 250.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(propanethioylamino)propyl]carbamodithioate is sourced from PubChem (CID 21360961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).