[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate

C9H11ClN2S — CID 95914094

IUPAC[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1
InChIKeyLMPMLIXDHLWEBJ-ZCFIWIBFSA-N
MW214.72 g/mol
LogP3.03
Rot. Bonds2

About [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate

[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate (PubChem CID 95914094) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
PubChem CID95914094
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)S[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1
InChIKeyLMPMLIXDHLWEBJ-ZCFIWIBFSA-N
XLogP3.03
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.03
H-Bond Donors ≤ 52
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

1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
[(R)-(4-chlorophenyl)-phenylmethyl] carbamimidothioate
CID 8830091
1-(2,4-dichlorophenyl)ethyl carbamimidothioate;hydrochloride
CID 158109227
1-(4-chloro-2-hydroxyphenyl)propyl carbamimidothioate
CID 143471441
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649
2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978295
CID 169432063
CID 169432063
2-[1-(4-chlorophenyl)ethyl]heptane-1,4-diimine
CID 174471070
2-(4-chlorophenyl)-2-iminoethanethioamide
CID 142642953
(1-amino-1-iminopropan-2-yl) carbamimidothioate;dihydrochloride
CID 131862948
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate (CID 95914094) is [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate is [H]/N=C(\N)S[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate?
The InChIKey is LMPMLIXDHLWEBJ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate?
[(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)ethyl] carbamimidothioate is sourced from PubChem (CID 95914094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).