1-phenylethyl carbamimidothioate;hydrobromide

C9H13BrN2S — CID 17385237

IUPAC1-phenylethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SC(C)c1ccccc1
InChIInChI=1S/C9H12N2S.BrH/c1-7(12-9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H3,10,11);1H
InChIKeyLGXNHOIKFZDVLY-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.95
Rot. Bonds2

About 1-phenylethyl carbamimidothioate;hydrobromide

1-phenylethyl carbamimidothioate;hydrobromide (PubChem CID 17385237) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-phenylethyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name1-phenylethyl carbamimidothioate;hydrobromide
PubChem CID17385237
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name1-phenylethyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SC(C)c1ccccc1
InChIInChI=1S/C9H12N2S.BrH/c1-7(12-9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H3,10,11);1H
InChIKeyLGXNHOIKFZDVLY-UHFFFAOYSA-N
XLogP2.95
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
CID 95914094
CID 169432063
CID 169432063
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091
[2-(dimethylamino)-1-phenylethyl] carbamimidothioate;dihydrochloride
CID 21120044
1-(dibenzylamino)ethyl carbamimidothioate
CID 21119148
1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
CID 158109227
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
1-hydroxyethyl carbamimidothioate
CID 19790650
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
[cyclohexa-2,4-dien-1-yl(phenyl)methyl] carbamimidothioate
CID 143471413
3-phenylbutanimidamide;hydrochloride
CID 69158161
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl carbamimidothioate;hydrobromide?
The IUPAC name of 1-phenylethyl carbamimidothioate;hydrobromide (CID 17385237) is 1-phenylethyl carbamimidothioate;hydrobromide.
What is the SMILES notation for 1-phenylethyl carbamimidothioate;hydrobromide?
The canonical SMILES for 1-phenylethyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl carbamimidothioate;hydrobromide?
The InChIKey is LGXNHOIKFZDVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.BrH/c1-7(12-9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H3,10,11);1H.
What are the key properties of 1-phenylethyl carbamimidothioate;hydrobromide?
1-phenylethyl carbamimidothioate;hydrobromide has a molecular weight of 261.19 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 17385237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).