ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride

C9H12Cl2N2S — CID 45260375

IUPACethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1cccc(Cl)c1.Cl
InChIInChI=1S/C9H11ClN2S.ClH/c1-2-13-9(11)12-8-5-3-4-7(10)6-8;/h3-6H,2H2,1H3,(H2,11,12);1H
InChIKeyLWSYEQMGRMJYKO-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.46
Rot. Bonds2

About ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride

ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride (PubChem CID 45260375) has the molecular formula C9H12Cl2N2S and a molecular weight of 251.18 g/mol. Its IUPAC name is ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride
PubChem CID45260375
Molecular FormulaC9H12Cl2N2S
Molecular Weight251.18 g/mol
Exact Mass250.01
IUPAC Nameethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1cccc(Cl)c1.Cl
InChIInChI=1S/C9H11ClN2S.ClH/c1-2-13-9(11)12-8-5-3-4-7(10)6-8;/h3-6H,2H2,1H3,(H2,11,12);1H
InChIKeyLWSYEQMGRMJYKO-UHFFFAOYSA-N
XLogP3.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.46
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride?
The IUPAC name of ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride (CID 45260375) is ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride is CCS/C(N)=N\c1cccc(Cl)c1.Cl.
What is the InChIKey of ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride?
The InChIKey is LWSYEQMGRMJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S.ClH/c1-2-13-9(11)12-8-5-3-4-7(10)6-8;/h3-6H,2H2,1H3,(H2,11,12);1H.
What are the key properties of ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride?
ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride has a molecular weight of 251.18 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(3-chlorophenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 45260375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).