N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine

C12H21N3OS — CID 114708440

IUPACN-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine
SMILESCNC(C)(C)c1cncn1C1CCS(=O)CC1
InChIInChI=1S/C12H21N3OS/c1-12(2,13-3)11-8-14-9-15(11)10-4-6-17(16)7-5-10/h8-10,13H,4-7H2,1-3H3
InChIKeyMMXHOGHXWSWOQJ-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.42
Rot. Bonds3

About N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine

N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine (PubChem CID 114708440) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound NameN-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine
PubChem CID114708440
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC NameN-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine
SMILESCNC(C)(C)c1cncn1C1CCS(=O)CC1
InChIInChI=1S/C12H21N3OS/c1-12(2,13-3)11-8-14-9-15(11)10-4-6-17(16)7-5-10/h8-10,13H,4-7H2,1-3H3
InChIKeyMMXHOGHXWSWOQJ-UHFFFAOYSA-N
XLogP1.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine?
The IUPAC name of N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine (CID 114708440) is N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine.
What is the SMILES notation for N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine?
The canonical SMILES for N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine is CNC(C)(C)c1cncn1C1CCS(=O)CC1.
What is the InChIKey of N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine?
The InChIKey is MMXHOGHXWSWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-12(2,13-3)11-8-14-9-15(11)10-4-6-17(16)7-5-10/h8-10,13H,4-7H2,1-3H3.
What are the key properties of N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine?
N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine has a molecular weight of 255.39 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-(1-oxothian-4-yl)imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 114708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).