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

C9H18N2OS2 — CID 59072300

IUPACethyl N-[2-(propanoylamino)propyl]carbamodithioate
SMILESCCSC(=S)NCC(C)NC(=O)CC
InChIInChI=1S/C9H18N2OS2/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)
InChIKeyQWKPTWNQUINQTC-UHFFFAOYSA-N
MW234.39 g/mol
LogP1.53
Rot. Bonds5

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

ethyl N-[2-(propanoylamino)propyl]carbamodithioate (PubChem CID 59072300) has the molecular formula C9H18N2OS2 and a molecular weight of 234.39 g/mol. Its IUPAC name is ethyl N-[2-(propanoylamino)propyl]carbamodithioate.

Molecular Properties

Compound Nameethyl N-[2-(propanoylamino)propyl]carbamodithioate
PubChem CID59072300
Molecular FormulaC9H18N2OS2
Molecular Weight234.39 g/mol
Exact Mass234.09
IUPAC Nameethyl N-[2-(propanoylamino)propyl]carbamodithioate
SMILESCCSC(=S)NCC(C)NC(=O)CC
InChIInChI=1S/C9H18N2OS2/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)
InChIKeyQWKPTWNQUINQTC-UHFFFAOYSA-N
XLogP1.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(propanoylamino)propyl]propanamide
CID 3569677
N-[1-[[2-(methylamino)acetyl]amino]propan-2-yl]propanamide
CID 155070806
ethyl N-ethylcarbamodithioate;indigane
CID 175125102
zinc N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamothioate
CID 21357618
methyl 3-[2-[(3-methoxy-3-oxopropanoyl)amino]propylamino]-3-oxopropanoate
CID 10378628
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
N-(2,4-dimethylpentyl)-2-ethylsulfanylcarbothioylsulfanylacetamide
CID 143867536
2-methylpropyl N-(2-methylpropyl)carbamodithioate;zinc
CID 137373020
methane;methyl N-[2-(ethylsulfanylcarbothioylamino)ethyl]carbamodithioate;methyl N-[2-(methylsulfanylcarbothioylamino)ethyl]carbamodithioate
CID 71750713
N-dodecan-2-ylpropanamide
CID 174988669
N-pent-4-yn-2-ylpropanamide
CID 115661827
ethyl N-(2-cyanoacetyl)carbamodithioate
CID 130016481

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(propanoylamino)propyl]carbamodithioate?
The IUPAC name of ethyl N-[2-(propanoylamino)propyl]carbamodithioate (CID 59072300) is ethyl N-[2-(propanoylamino)propyl]carbamodithioate.
What is the SMILES notation for ethyl N-[2-(propanoylamino)propyl]carbamodithioate?
The canonical SMILES for ethyl N-[2-(propanoylamino)propyl]carbamodithioate is CCSC(=S)NCC(C)NC(=O)CC.
What is the InChIKey of ethyl N-[2-(propanoylamino)propyl]carbamodithioate?
The InChIKey is QWKPTWNQUINQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS2/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-(propanoylamino)propyl]carbamodithioate?
ethyl N-[2-(propanoylamino)propyl]carbamodithioate has a molecular weight of 234.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(propanoylamino)propyl]carbamodithioate is sourced from PubChem (CID 59072300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).