2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

C19H23ClN2OS — CID 8776033

IUPAC2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2Cl)cc1
InChIInChI=1S/C19H23ClN2OS/c1-3-14(2)15-8-10-16(11-9-15)22-19(21)24-13-12-23-18-7-5-4-6-17(18)20/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22)/t14-/m1/s1
InChIKeySNGDPPPCRHFNRF-CQSZACIVSA-N
MW362.93 g/mol
LogP5.61
Rot. Bonds7

About 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate

2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8776033) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8776033
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC Name2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2Cl)cc1
InChIInChI=1S/C19H23ClN2OS/c1-3-14(2)15-8-10-16(11-9-15)22-19(21)24-13-12-23-18-7-5-4-6-17(18)20/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22)/t14-/m1/s1
InChIKeySNGDPPPCRHFNRF-CQSZACIVSA-N
XLogP5.61
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-(2-fluorophenoxy)ethyl N'-(4-chlorophenyl)carbamimidothioate
CID 8775323
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776602
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
ethyl N'-(4-propan-2-ylphenyl)carbamimidothioate;hydrochloride
CID 45260371
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate (CID 8776033) is 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is CC[C@@H](C)c1ccc(/N=C(/N)SCCOc2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is SNGDPPPCRHFNRF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c1-3-14(2)15-8-10-16(11-9-15)22-19(21)24-13-12-23-18-7-5-4-6-17(18)20/h4-11,14H,3,12-13H2,1-2H3,(H2,21,22)/t14-/m1/s1.
What are the key properties of 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate?
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 362.93 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8776033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).