2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde

C13H20N2OS — CID 78917259

IUPAC2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N(CCC(C)C)C2CC2)sc1C=O
InChIInChI=1S/C13H20N2OS/c1-9(2)6-7-15(11-4-5-11)13-14-10(3)12(8-16)17-13/h8-9,11H,4-7H2,1-3H3
InChIKeyPXHHRPIPSPXLAO-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.28
Rot. Bonds6

About 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde

2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde (PubChem CID 78917259) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
PubChem CID78917259
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde
SMILESCc1nc(N(CCC(C)C)C2CC2)sc1C=O
InChIInChI=1S/C13H20N2OS/c1-9(2)6-7-15(11-4-5-11)13-14-10(3)12(8-16)17-13/h8-9,11H,4-7H2,1-3H3
InChIKeyPXHHRPIPSPXLAO-UHFFFAOYSA-N
XLogP3.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde (CID 78917259) is 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde is Cc1nc(N(CCC(C)C)C2CC2)sc1C=O.
What is the InChIKey of 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is PXHHRPIPSPXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9(2)6-7-15(11-4-5-11)13-14-10(3)12(8-16)17-13/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde?
2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 252.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(3-methylbutyl)amino]-4-methyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 78917259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).