(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C21H22N2O2S — CID 8775658

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCc1ccc2c(CS/C(N)=N/[C@@H](C)c3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C21H22N2O2S/c1-13-9-10-18-17(11-19(24)25-20(18)14(13)2)12-26-21(22)23-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,22,23)/t15-/m0/s1
InChIKeyPUAOLDSYZFHQFJ-HNNXBMFYSA-N
MW366.49 g/mol
LogP4.72
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate

(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775658) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775658
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESCc1ccc2c(CS/C(N)=N/[C@@H](C)c3ccccc3)cc(=O)oc2c1C
InChIInChI=1S/C21H22N2O2S/c1-13-9-10-18-17(11-19(24)25-20(18)14(13)2)12-26-21(22)23-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,22,23)/t15-/m0/s1
InChIKeyPUAOLDSYZFHQFJ-HNNXBMFYSA-N
XLogP4.72
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775472
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132686
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-acetamido-3-phenylpropanoate
CID 42898434
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775658) is (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is Cc1ccc2c(CS/C(N)=N/[C@@H](C)c3ccccc3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is PUAOLDSYZFHQFJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13-9-10-18-17(11-19(24)25-20(18)14(13)2)12-26-21(22)23-15(3)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H2,22,23)/t15-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 366.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).