1-(dibenzylamino)ethyl carbamimidothioate

C17H21N3S — CID 21119148

IUPAC1-(dibenzylamino)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-14(21-17(18)19)20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H3,18,19)
InChIKeyZHSCQUVATVSFRF-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.66
Rot. Bonds6

About 1-(dibenzylamino)ethyl carbamimidothioate

1-(dibenzylamino)ethyl carbamimidothioate (PubChem CID 21119148) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(dibenzylamino)ethyl carbamimidothioate.

Molecular Properties

Compound Name1-(dibenzylamino)ethyl carbamimidothioate
PubChem CID21119148
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(dibenzylamino)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SC(C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21N3S/c1-14(21-17(18)19)20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H3,18,19)
InChIKeyZHSCQUVATVSFRF-UHFFFAOYSA-N
XLogP3.66
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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
2-[benzyl(2-methoxyethyl)amino]propanimidamide
CID 130767445
ethylbenzene;ethyl carbamimidothioate
CID 142078509
1,1-dibenzylguanidine
CID 9487
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
CID 21120044
benzyl carbamimidothioate;hydron;iodide
CID 174804173
3-amino-N-benzyl-3-imino-N-methylpropanamide
CID 99990430
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43367666
N-benzyl-N-ethyl-2-methylpropanimidamide
CID 63175573
3-benzylsulfanylbutanimidamide
CID 60915407

Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)ethyl carbamimidothioate?
The IUPAC name of 1-(dibenzylamino)ethyl carbamimidothioate (CID 21119148) is 1-(dibenzylamino)ethyl carbamimidothioate.
What is the SMILES notation for 1-(dibenzylamino)ethyl carbamimidothioate?
The canonical SMILES for 1-(dibenzylamino)ethyl carbamimidothioate is [H]/N=C(\N)SC(C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-(dibenzylamino)ethyl carbamimidothioate?
The InChIKey is ZHSCQUVATVSFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-14(21-17(18)19)20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H3,18,19).
What are the key properties of 1-(dibenzylamino)ethyl carbamimidothioate?
1-(dibenzylamino)ethyl carbamimidothioate has a molecular weight of 299.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)ethyl carbamimidothioate is sourced from PubChem (CID 21119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).