2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate

C13H19ClN2OS2 — CID 8775864

IUPAC2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@@H](C)/N=C(\N)SCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS2/c1-10(9-17-2)16-13(15)19-8-7-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyIJRPPBVCZLTEJP-SNVBAGLBSA-N
MW318.90 g/mol
LogP3.51
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate

2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate (PubChem CID 8775864) has the molecular formula C13H19ClN2OS2 and a molecular weight of 318.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
PubChem CID8775864
Molecular FormulaC13H19ClN2OS2
Molecular Weight318.90 g/mol
Exact Mass318.06
IUPAC Name2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@@H](C)/N=C(\N)SCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClN2OS2/c1-10(9-17-2)16-13(15)19-8-7-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1
InChIKeyIJRPPBVCZLTEJP-SNVBAGLBSA-N
XLogP3.51
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.90
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
2-(4-chlorophenyl)sulfanylethyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
CID 8775000
2-(2,4-dichlorophenoxy)ethyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775084
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775867
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
N'-(1-methoxypropan-2-yl)ethanimidamide
CID 62049796
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
2-(4-chlorophenyl)sulfanyl-N-(2-methoxyethoxy)propanamide
CID 79676327
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate (CID 8775864) is 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate is COC[C@@H](C)/N=C(\N)SCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
The InChIKey is IJRPPBVCZLTEJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19ClN2OS2/c1-10(9-17-2)16-13(15)19-8-7-18-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H2,15,16)/t10-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate?
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate has a molecular weight of 318.90 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).