(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C18H22N2S — CID 8775700

IUPAC(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCc1ccc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C18H22N2S/c1-13-9-10-14(2)17(11-13)12-21-18(19)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20)/t15-/m0/s1
InChIKeyFSCPARUOKKRLMU-HNNXBMFYSA-N
MW298.46 g/mol
LogP4.61
Rot. Bonds4

About (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775700) has the molecular formula C18H22N2S and a molecular weight of 298.46 g/mol. Its IUPAC name is (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775700
Molecular FormulaC18H22N2S
Molecular Weight298.46 g/mol
Exact Mass298.15
IUPAC Name(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCc1ccc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C18H22N2S/c1-13-9-10-14(2)17(11-13)12-21-18(19)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20)/t15-/m0/s1
InChIKeyFSCPARUOKKRLMU-HNNXBMFYSA-N
XLogP4.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 54.61
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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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775720
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775658
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775712
2-[(2,5-dimethylphenyl)methylsulfanyl]propanamide
CID 47160172
1-amino-3-(2,5-dimethylphenyl)-1-phenylpropan-2-one
CID 116551306
4-amino-1-(2,5-dimethylphenyl)-3-methyl-4-phenylbutan-2-one
CID 116599033
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776178

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775700) is (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is Cc1ccc(C)c(CS/C(N)=N/[C@@H](C)c2ccccc2)c1.
What is the InChIKey of (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is FSCPARUOKKRLMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-9-10-14(2)17(11-13)12-21-18(19)20-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,19,20)/t15-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
(2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 298.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).