[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride

C11H19Cl2N3S — CID 21120044

IUPAC[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC(CN(C)C)c1ccccc1
InChIInChI=1S/C11H17N3S.2ClH/c1-14(2)8-10(15-11(12)13)9-6-4-3-5-7-9;;/h3-7,10H,8H2,1-2H3,(H3,12,13);2*1H
InChIKeyZPFULUZJBZYLSC-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.76
Rot. Bonds4

About [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride

[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride (PubChem CID 21120044) has the molecular formula C11H19Cl2N3S and a molecular weight of 296.27 g/mol. Its IUPAC name is [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
PubChem CID21120044
Molecular FormulaC11H19Cl2N3S
Molecular Weight296.27 g/mol
Exact Mass295.07
IUPAC Name[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC(CN(C)C)c1ccccc1
InChIInChI=1S/C11H17N3S.2ClH/c1-14(2)8-10(15-11(12)13)9-6-4-3-5-7-9;;/h3-7,10H,8H2,1-2H3,(H3,12,13);2*1H
InChIKeyZPFULUZJBZYLSC-UHFFFAOYSA-N
XLogP2.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
1-(dibenzylamino)ethyl carbamimidothioate
CID 21119148
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091
[2-(5-chloro-2-cyanophenyl)-1-phenylethyl] carbamimidothioate
CID 170228191
3-(2-hydroxyethylsulfanyl)-3-phenylpropanimidamide
CID 62779770
3-phenylbutanimidamide;hydrochloride
CID 69158161
3-(dibutylamino)-2-phenylpropanimidamide
CID 64537683
3-[methyl(3-methylbutan-2-yl)amino]-2-phenylpropanimidamide
CID 64538702
2,2-diphenylethanimidamide;dihydrochloride
CID 172782287
(1R,2R)-2-amino-3-(dimethylamino)-1-phenylpropan-1-ol
CID 58420104
(2R)-N,N-dimethyl-2-phenylpropan-1-amine
CID 59474206

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride?
The IUPAC name of [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride (CID 21120044) is [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride.
What is the SMILES notation for [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride?
The canonical SMILES for [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)SC(CN(C)C)c1ccccc1.
What is the InChIKey of [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride?
The InChIKey is ZPFULUZJBZYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S.2ClH/c1-14(2)8-10(15-11(12)13)9-6-4-3-5-7-9;;/h3-7,10H,8H2,1-2H3,(H3,12,13);2*1H.
What are the key properties of [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride?
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride has a molecular weight of 296.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride is sourced from PubChem (CID 21120044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).