1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione

C18H23N3O2S2 — CID 34886516

IUPAC1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione
SMILESCn1c(-c2ccccc2)cn(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C18H23N3O2S2/c1-19-17(14-5-3-2-4-6-14)11-20(18(19)24)13-21(15-7-8-15)16-9-10-25(22,23)12-16/h2-6,11,15-16H,7-10,12-13H2,1H3/t16-/m1/s1
InChIKeyKYMHQRFMYIJEGY-MRXNPFEDSA-N
MW377.54 g/mol
LogP2.83
Rot. Bonds5

About 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione

1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione (PubChem CID 34886516) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione.

Molecular Properties

Compound Name1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione
PubChem CID34886516
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione
SMILESCn1c(-c2ccccc2)cn(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C18H23N3O2S2/c1-19-17(14-5-3-2-4-6-14)11-20(18(19)24)13-21(15-7-8-15)16-9-10-25(22,23)12-16/h2-6,11,15-16H,7-10,12-13H2,1H3/t16-/m1/s1
InChIKeyKYMHQRFMYIJEGY-MRXNPFEDSA-N
XLogP2.83
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
4-benzyl-5-(4-chlorophenyl)-2-[[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-1,2,4-triazole-3-thione
CID 26016691
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
CID 56810802
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]phthalazin-1-one
CID 56810800
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 25328626
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
CID 95618032
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione?
The IUPAC name of 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione (CID 34886516) is 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione.
What is the SMILES notation for 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione?
The canonical SMILES for 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione is Cn1c(-c2ccccc2)cn(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1=S.
What is the InChIKey of 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione?
The InChIKey is KYMHQRFMYIJEGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-19-17(14-5-3-2-4-6-14)11-20(18(19)24)13-21(15-7-8-15)16-9-10-25(22,23)12-16/h2-6,11,15-16H,7-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione?
1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione has a molecular weight of 377.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]-3-methyl-4-phenylimidazole-2-thione is sourced from PubChem (CID 34886516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).