(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C16H17ClN2S — CID 8775634

IUPAC(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-12(13-7-3-2-4-8-13)19-16(18)20-11-14-9-5-6-10-15(14)17/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m0/s1
InChIKeyLVVRIAVAYPUMBD-LBPRGKRZSA-N
MW304.85 g/mol
LogP4.65
Rot. Bonds4

About (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775634) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775634
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClN2S/c1-12(13-7-3-2-4-8-13)19-16(18)20-11-14-9-5-6-10-15(14)17/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m0/s1
InChIKeyLVVRIAVAYPUMBD-LBPRGKRZSA-N
XLogP4.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775634) is (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is C[C@H](/N=C(\N)SCc1ccccc1Cl)c1ccccc1.
What is the InChIKey of (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is LVVRIAVAYPUMBD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-12(13-7-3-2-4-8-13)19-16(18)20-11-14-9-5-6-10-15(14)17/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m0/s1.
What are the key properties of (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 304.85 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).