2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C12H21N3OS — CID 79393255

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N(C)CCN(C)C)sc1C=O
InChIInChI=1S/C12H21N3OS/c1-9(2)11-10(8-16)17-12(13-11)15(5)7-6-14(3)4/h8-9H,6-7H2,1-5H3
InChIKeyNSNVCXCUBYXJTK-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.08
Rot. Bonds6

About 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79393255) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79393255
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC(C)c1nc(N(C)CCN(C)C)sc1C=O
InChIInChI=1S/C12H21N3OS/c1-9(2)11-10(8-16)17-12(13-11)15(5)7-6-14(3)4/h8-9H,6-7H2,1-5H3
InChIKeyNSNVCXCUBYXJTK-UHFFFAOYSA-N
XLogP2.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79393255) is 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CC(C)c1nc(N(C)CCN(C)C)sc1C=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is NSNVCXCUBYXJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)11-10(8-16)17-12(13-11)15(5)7-6-14(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 255.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79393255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).