ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide

C20H25BrN2S — CID 44582557

IUPACethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
SMILESBr.C=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S.BrH/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19;/h3,5-14H,1,4,15-17H2,2H3;1H/b21-20-;
InChIKeyNXANDHGXZTYBAA-CFRCJOIHSA-N
MW405.41 g/mol
LogP5.56
Rot. Bonds7

About ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide

ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide (PubChem CID 44582557) has the molecular formula C20H25BrN2S and a molecular weight of 405.41 g/mol. Its IUPAC name is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide.

Molecular Properties

Compound Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
PubChem CID44582557
Molecular FormulaC20H25BrN2S
Molecular Weight405.41 g/mol
Exact Mass404.09
IUPAC Nameethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide
SMILESBr.C=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H24N2S.BrH/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19;/h3,5-14H,1,4,15-17H2,2H3;1H/b21-20-;
InChIKeyNXANDHGXZTYBAA-CFRCJOIHSA-N
XLogP5.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dihydro-N-((4-methylphenyl)methyl)-2-thiazolamine
CID 2737945
N-benzyl-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383596
N-Benzyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2339337
Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
N-benzyl-5-(bromomethyl)-N-[(4-tert-butylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine;hydrobromide
CID 127035294
N-benzyl-N-[(4-tert-butylphenyl)methyl]-5-(iodomethyl)-4,5-dihydro-1,3-thiazol-2-amine;hydroiodide
CID 127035295
N-(2-(3-Benzylthiazolidylidene))aniline
CID 115915
Pseudourea, 1,3-dibenzyl-2-methyl-2-thio-, hydriodide
CID 203825
N-benzyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2446693
methyl 4-benzhydryl-N-cyanotetrahydro-1(2H)-pyrazinecarbimidothioate
CID 1482470
N-benzyl-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 2997253
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrochloride
CID 20407621

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The IUPAC name of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide (CID 44582557) is ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide.
What is the SMILES notation for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The canonical SMILES for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide is Br.C=CC/N=C(\SCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide?
The InChIKey is NXANDHGXZTYBAA-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H24N2S.BrH/c1-3-15-21-20(23-4-2)22(16-18-11-7-5-8-12-18)17-19-13-9-6-10-14-19;/h3,5-14H,1,4,15-17H2,2H3;1H/b21-20-;.
What are the key properties of ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide?
ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide has a molecular weight of 405.41 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-dibenzyl-N'-prop-2-enylcarbamimidothioate;hydrobromide is sourced from PubChem (CID 44582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).