[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate

C19H21ClN2OS — CID 8775554

IUPAC[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
SMILESN/C(=N\C[C@H]1CCCO1)S[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2OS/c20-16-10-8-15(9-11-16)18(14-5-2-1-3-6-14)24-19(21)22-13-17-7-4-12-23-17/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H2,21,22)/t17-,18+/m1/s1
InChIKeyDBHUKDUUGGGTLA-MSOLQXFVSA-N
MW360.91 g/mol
LogP4.66
Rot. Bonds5

About [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate

[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate (PubChem CID 8775554) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate.

Molecular Properties

Compound Name[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
PubChem CID8775554
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
SMILESN/C(=N\C[C@H]1CCCO1)S[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2OS/c20-16-10-8-15(9-11-16)18(14-5-2-1-3-6-14)24-19(21)22-13-17-7-4-12-23-17/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H2,21,22)/t17-,18+/m1/s1
InChIKeyDBHUKDUUGGGTLA-MSOLQXFVSA-N
XLogP4.66
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The IUPAC name of [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate (CID 8775554) is [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate.
What is the SMILES notation for [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The canonical SMILES for [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate is N/C(=N\C[C@H]1CCCO1)S[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
The InChIKey is DBHUKDUUGGGTLA-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c20-16-10-8-15(9-11-16)18(14-5-2-1-3-6-14)24-19(21)22-13-17-7-4-12-23-17/h1-3,5-6,8-11,17-18H,4,7,12-13H2,(H2,21,22)/t17-,18+/m1/s1.
What are the key properties of [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate?
[(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate has a molecular weight of 360.91 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(4-chlorophenyl)-phenylmethyl] N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate is sourced from PubChem (CID 8775554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).