1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride

C9H11Cl3N2S — CID 158109227

IUPAC1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10Cl2N2S.ClH/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11;/h2-5H,1H3,(H3,12,13);1H
InChIKeyHKLBBDNDXCCKCL-UHFFFAOYSA-N
MW285.63 g/mol
LogP4.10
Rot. Bonds2

About 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride

1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride (PubChem CID 158109227) has the molecular formula C9H11Cl3N2S and a molecular weight of 285.63 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
PubChem CID158109227
Molecular FormulaC9H11Cl3N2S
Molecular Weight285.63 g/mol
Exact Mass283.97
IUPAC Name1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H10Cl2N2S.ClH/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11;/h2-5H,1H3,(H3,12,13);1H
InChIKeyHKLBBDNDXCCKCL-UHFFFAOYSA-N
XLogP4.10
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 54.10
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
1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate
CID 143471441
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
2-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 110884485
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(2,4-dichlorophenyl)-2-methylbutanethioamide
CID 83928346
N-[1-(2,4-dichlorophenyl)ethyl]hydroxylamine
CID 16740749
1-amino-2-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 64869015
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride?
The IUPAC name of 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride (CID 158109227) is 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride?
The canonical SMILES for 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride?
The InChIKey is HKLBBDNDXCCKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2S.ClH/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11;/h2-5H,1H3,(H3,12,13);1H.
What are the key properties of 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride?
1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride has a molecular weight of 285.63 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 158109227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).