1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine

C15H19N3O2S — CID 60733553

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C15H19N3O2S/c19-21(20)8-5-14(11-21)10-17-9-13-1-3-15(4-2-13)18-7-6-16-12-18/h1-4,6-7,12,14,17H,5,8-11H2
InChIKeyQSDDBJUIHBDRDN-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.40
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine (PubChem CID 60733553) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
PubChem CID60733553
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
SMILESO=S1(=O)CCC(CNCc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C15H19N3O2S/c19-21(20)8-5-14(11-21)10-17-9-13-1-3-15(4-2-13)18-7-6-16-12-18/h1-4,6-7,12,14,17H,5,8-11H2
InChIKeyQSDDBJUIHBDRDN-UHFFFAOYSA-N
XLogP1.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222635
N-[(4-imidazol-1-ylphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594086
N-[(4-imidazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43220337
N-[(4-imidazol-1-ylphenyl)methyl]propan-1-amine
CID 43213832
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
3-[(4-imidazol-1-ylphenyl)methylamino]propanoic acid
CID 43466403
N-[(4-bromophenyl)methyl]-1-(4-imidazol-1-ylphenyl)methanamine
CID 60781344
4-N-[(4-imidazol-1-ylphenyl)methyl]cyclohexane-1,4-diamine
CID 62318506
[1-[[(4-imidazol-1-ylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479608

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine (CID 60733553) is 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine is O=S1(=O)CCC(CNCc2ccc(-n3ccnc3)cc2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine?
The InChIKey is QSDDBJUIHBDRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-21(20)8-5-14(11-21)10-17-9-13-1-3-15(4-2-13)18-7-6-16-12-18/h1-4,6-7,12,14,17H,5,8-11H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine has a molecular weight of 305.40 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine is sourced from PubChem (CID 60733553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).