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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Related Compounds

butane;S-ethyl N,N-dipropylcarbamothioate
CID 88766037
S-ethyl N-(2-hydroxypropyl)-N-propylcarbamothioate
CID 71370940
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
S-ethyl N,N-bis(2-methylpropyl)carbamothioate;titanium
CID 87157632
2-[3-[2-(dipropylamino)-2-oxoethyl]sulfanylpropylsulfanyl]-N,N-dipropylacetamide
CID 71326230
magnesium;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;hydride;titanium
CID 173386535
2-[acetyl(propyl)amino]acetic acid
CID 23279438
(E)-3-(dipropylamino)-2-methylbut-2-enoic acid
CID 87503775
lithium N,N-dipropylacetamide
CID 10997201
2-[3-ethylsulfanylpropanoyl(propyl)amino]acetic acid
CID 115730606
2-phenyl-2-phenylsulfanyl-N,N-dipropylacetamide
CID 3702485
S-ethyl N-(2-chloroethyl)-N-methylcarbamothioate
CID 119098702

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).