N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C12H19N3O2S — CID 50970901

IUPACN-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1ncc[nH]1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O2S/c1-3-7-15(9-11-13-5-6-14-11)12(2)4-8-18(16,17)10-12/h3,5-6H,1,4,7-10H2,2H3,(H,13,14)
InChIKeyZSKCDZNCHVUHBY-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.97
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 50970901) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID50970901
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN(Cc1ncc[nH]1)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O2S/c1-3-7-15(9-11-13-5-6-14-11)12(2)4-8-18(16,17)10-12/h3,5-6H,1,4,7-10H2,2H3,(H,13,14)
InChIKeyZSKCDZNCHVUHBY-UHFFFAOYSA-N
XLogP0.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS*,7aR*)-1-(1H-imidazol-2-ylmethyl)-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70783585
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 61856782
butane-1-sulfonate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 17841711
3-(2-ethenyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
CID 18941625
2-[2-(1H-imidazol-2-yl)ethylsulfonyl]ethanamine
CID 54427956
2-(ethylsulfonylmethyl)-1H-imidazole
CID 59155149
2,3-bis(prop-2-enyl)-1H-imidazol-3-ium;methanesulfonate
CID 87274291
2-aminoethanesulfonate;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 117780434
2-[(E)-2-methylsulfonylethenyl]-1H-imidazole
CID 118401495
2-[(E)-2-propan-2-ylsulfonylethenyl]-1H-imidazole
CID 129118276
3-(3-prop-2-enyl-1H-imidazol-3-ium-2-yl)propane-1-sulfonic acid
CID 130472814
2-[(E)-2-ethylsulfonylethenyl]-1H-imidazole
CID 138573014

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 50970901) is N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN(Cc1ncc[nH]1)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is ZSKCDZNCHVUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-7-15(9-11-13-5-6-14-11)12(2)4-8-18(16,17)10-12/h3,5-6H,1,4,7-10H2,2H3,(H,13,14).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 269.37 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 50970901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).