2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate

C13H18Cl2N2OS — CID 8775084

IUPAC2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-3-9(2)17-13(16)19-7-6-18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17)/t9-/m0/s1
InChIKeyNGERSMORMPDCJU-VIFPVBQESA-N
MW321.27 g/mol
LogP4.22
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate

2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate (PubChem CID 8775084) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
PubChem CID8775084
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-3-9(2)17-13(16)19-7-6-18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17)/t9-/m0/s1
InChIKeyNGERSMORMPDCJU-VIFPVBQESA-N
XLogP4.22
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.22
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-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-(2,4-dichlorophenoxy)ethyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776664
2-amino-4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]butanoic acid
CID 54933483
(1E)-1-[amino-[3-(2,4-dichlorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 11122005
2-[3-(2,4-dichlorophenoxy)propyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111085053
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
2-(2-chlorophenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776602
N,N-di(butan-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4181980
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate
CID 112791614

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate (CID 8775084) is 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate is CC[C@H](C)/N=C(\N)SCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The InChIKey is NGERSMORMPDCJU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-3-9(2)17-13(16)19-7-6-18-12-5-4-10(14)8-11(12)15/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17)/t9-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate?
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate has a molecular weight of 321.27 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).