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

C14H17N3O2S — CID 43222635

IUPACN-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C14H17N3O2S/c18-20(19)8-5-13(10-20)16-9-12-1-3-14(4-2-12)17-7-6-15-11-17/h1-4,6-7,11,13,16H,5,8-10H2
InChIKeyWEFLBSBMGSPZOL-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.15
Rot. Bonds4

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

N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 43222635) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID43222635
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccc(-n3ccnc3)cc2)C1
InChIInChI=1S/C14H17N3O2S/c18-20(19)8-5-13(10-20)16-9-12-1-3-14(4-2-12)17-7-6-15-11-17/h1-4,6-7,11,13,16H,5,8-10H2
InChIKeyWEFLBSBMGSPZOL-UHFFFAOYSA-N
XLogP1.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(4-imidazol-1-ylphenyl)methyl]methanamine
CID 60733553
N-[(4-imidazol-1-ylphenyl)methyl]-3-methoxycyclobutan-1-amine
CID 104587926
N-[(4-imidazol-1-ylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-4-amine
CID 51086166
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-4-amine
CID 43778672
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
N-[(4-imidazol-1-ylphenyl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115615497
3-[(4-imidazol-1-ylphenyl)methylamino]azepan-2-one
CID 43782037
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
(3R)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidin-3-amine
CID 95338340
(6R)-2-ethyl-N-[(4-imidazol-1-ylphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95311283

Frequently Asked Questions

What is the IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 43222635) is N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2ccc(-n3ccnc3)cc2)C1.
What is the InChIKey of N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is WEFLBSBMGSPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-20(19)8-5-13(10-20)16-9-12-1-3-14(4-2-12)17-7-6-15-11-17/h1-4,6-7,11,13,16H,5,8-10H2.
What are the key properties of N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 291.38 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43222635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).