2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide

C12H27BrN4S2 — CID 54604706

IUPAC2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide
SMILESBr.CC/N=C(/NCC)SCCS/C(=N/CC)NCC
InChIInChI=1S/C12H26N4S2.BrH/c1-5-13-11(14-6-2)17-9-10-18-12(15-7-3)16-8-4;/h5-10H2,1-4H3,(H,13,14)(H,15,16);1H
InChIKeyZJMPLNSYINPVMZ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.00
Rot. Bonds7

About 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide

2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide (PubChem CID 54604706) has the molecular formula C12H27BrN4S2 and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Name2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide
PubChem CID54604706
Molecular FormulaC12H27BrN4S2
Molecular Weight371.41 g/mol
Exact Mass370.09
IUPAC Name2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide
SMILESBr.CC/N=C(/NCC)SCCS/C(=N/CC)NCC
InChIInChI=1S/C12H26N4S2.BrH/c1-5-13-11(14-6-2)17-9-10-18-12(15-7-3)16-8-4;/h5-10H2,1-4H3,(H,13,14)(H,15,16);1H
InChIKeyZJMPLNSYINPVMZ-UHFFFAOYSA-N
XLogP3.00
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,2,3,3-tetrafluoropropyl N,N'-diethylcarbamimidothioate
CID 71758765
(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate
CID 8774908
[2-(2,4-dibromoanilino)-2-oxoethyl] N,N'-diethylcarbamimidothioate
CID 4968515
N,N'-diethylpropanimidamide;hydrochloride
CID 172818517
1-[[bis(ethylamino)methylideneamino]methyl]-2,3-diethylguanidine
CID 176541502
N,N'-diethyl-2-iodoethanimidamide
CID 135291555
(1-methyl-2,5-dioxopyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 5338468
N,N'-diethyl-2-oxoethanimidamide
CID 123980775
(E)-2-N-ethyl-1-N-methylbut-1-ene-1,2-diamine
CID 130458461
N-ethyl-4-ethyliminopent-2-en-2-amine
CID 72526443
methyl N'-ethyl-N-prop-1-en-2-ylcarbamimidothioate
CID 142019260
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N,N'-diethylcarbamimidothioate
CID 2833588

Frequently Asked Questions

What is the IUPAC name of 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide?
The IUPAC name of 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide (CID 54604706) is 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide.
What is the SMILES notation for 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide?
The canonical SMILES for 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide is Br.CC/N=C(/NCC)SCCS/C(=N/CC)NCC.
What is the InChIKey of 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide?
The InChIKey is ZJMPLNSYINPVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4S2.BrH/c1-5-13-11(14-6-2)17-9-10-18-12(15-7-3)16-8-4;/h5-10H2,1-4H3,(H,13,14)(H,15,16);1H.
What are the key properties of 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide?
2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide has a molecular weight of 371.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 54604706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).