(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C19H24N2S — CID 8775714

IUPAC(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCC(C)c1ccc(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H24N2S/c1-14(2)17-11-9-16(10-12-17)13-22-19(20)21-15(3)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H2,20,21)/t15-/m0/s1
InChIKeyCNRWQRJKYMTFBE-HNNXBMFYSA-N
MW312.48 g/mol
LogP5.12
Rot. Bonds5

About (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775714) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775714
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCC(C)c1ccc(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C19H24N2S/c1-14(2)17-11-9-16(10-12-17)13-22-19(20)21-15(3)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H2,20,21)/t15-/m0/s1
InChIKeyCNRWQRJKYMTFBE-HNNXBMFYSA-N
XLogP5.12
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.48
LogP ≤ 55.12
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 (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775714) is (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is CC(C)c1ccc(CS/C(N)=N/[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is CNRWQRJKYMTFBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-14(2)17-11-9-16(10-12-17)13-22-19(20)21-15(3)18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H2,20,21)/t15-/m0/s1.
What are the key properties of (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 312.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).