S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium

C18H39N2O2S2+ — CID 172681056

IUPACS-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium
SMILESCCCN(CCC)C(=O)SCC.CCC[N+](CCC)=C(O)SCC
InChIInChI=1S/2C9H19NOS/c2*1-4-7-10(8-5-2)9(11)12-6-3/h2*4-8H2,1-3H3/p+1
InChIKeyAKCVIKFDVSLAHF-UHFFFAOYSA-O
MW379.66 g/mol
LogP5.47
Rot. Bonds10

About S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium

S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium (PubChem CID 172681056) has the molecular formula C18H39N2O2S2+ and a molecular weight of 379.66 g/mol. Its IUPAC name is S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium.

Molecular Properties

Compound NameS-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium
PubChem CID172681056
Molecular FormulaC18H39N2O2S2+
Molecular Weight379.66 g/mol
Exact Mass379.24
IUPAC NameS-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium
SMILESCCCN(CCC)C(=O)SCC.CCC[N+](CCC)=C(O)SCC
InChIInChI=1S/2C9H19NOS/c2*1-4-7-10(8-5-2)9(11)12-6-3/h2*4-8H2,1-3H3/p+1
InChIKeyAKCVIKFDVSLAHF-UHFFFAOYSA-O
XLogP5.47
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.66
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium?
The IUPAC name of S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium (CID 172681056) is S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium.
What is the SMILES notation for S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium?
The canonical SMILES for S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium is CCCN(CCC)C(=O)SCC.CCC[N+](CCC)=C(O)SCC.
What is the InChIKey of S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium?
The InChIKey is AKCVIKFDVSLAHF-UHFFFAOYSA-O. The full InChI is InChI=1S/2C9H19NOS/c2*1-4-7-10(8-5-2)9(11)12-6-3/h2*4-8H2,1-3H3/p+1.
What are the key properties of S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium?
S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium has a molecular weight of 379.66 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N,N-dipropylcarbamothioate;[ethylsulfanyl(hydroxy)methylidene]-dipropylazanium is sourced from PubChem (CID 172681056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).