ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride

C12H19ClN2S — CID 45260371

IUPACethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C12H18N2S.ClH/c1-4-15-12(13)14-11-7-5-10(6-8-11)9(2)3;/h5-9H,4H2,1-3H3,(H2,13,14);1H
InChIKeyNKPKTWWIRCLACA-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.93
Rot. Bonds3

About ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride

ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride (PubChem CID 45260371) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
PubChem CID45260371
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Nameethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C12H18N2S.ClH/c1-4-15-12(13)14-11-7-5-10(6-8-11)9(2)3;/h5-9H,4H2,1-3H3,(H2,13,14);1H
InChIKeyNKPKTWWIRCLACA-UHFFFAOYSA-N
XLogP3.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.93
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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Related Compounds

ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
CID 3311
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 10537022
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
CID 141469459
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
ethyl N'-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamimidothioate
CID 23218115
(4-propan-2-ylphenyl)methyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776207
(3S)-3-amino-3-(4-propan-2-ylphenyl)propanamide
CID 29059873

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride?
The IUPAC name of ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride (CID 45260371) is ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride is CCS/C(N)=N\c1ccc(C(C)C)cc1.Cl.
What is the InChIKey of ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride?
The InChIKey is NKPKTWWIRCLACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S.ClH/c1-4-15-12(13)14-11-7-5-10(6-8-11)9(2)3;/h5-9H,4H2,1-3H3,(H2,13,14);1H.
What are the key properties of ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride?
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride has a molecular weight of 258.82 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 45260371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).