1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine

C12H22N4S — CID 99854444

IUPAC1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCNC(=NC[C@H](C)c1ncc(C)s1)NCC
InChIInChI=1S/C12H22N4S/c1-5-13-12(14-6-2)16-7-9(3)11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyVWJHONCEHCGQJC-VIFPVBQESA-N
MW254.40 g/mol
LogP2.13
Rot. Bonds5

About 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine

1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine (PubChem CID 99854444) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine
PubChem CID99854444
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine
SMILESCCNC(=NC[C@H](C)c1ncc(C)s1)NCC
InChIInChI=1S/C12H22N4S/c1-5-13-12(14-6-2)16-7-9(3)11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyVWJHONCEHCGQJC-VIFPVBQESA-N
XLogP2.13
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine (CID 99854444) is 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine is CCNC(=NC[C@H](C)c1ncc(C)s1)NCC.
What is the InChIKey of 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine?
The InChIKey is VWJHONCEHCGQJC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N4S/c1-5-13-12(14-6-2)16-7-9(3)11-15-8-10(4)17-11/h8-9H,5-7H2,1-4H3,(H2,13,14,16)/t9-/m0/s1.
What are the key properties of 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine?
1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine has a molecular weight of 254.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(2S)-2-(5-methyl-1,3-thiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 99854444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).