2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine

C12H22N4S — CID 75361686

IUPAC2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCc1nc(C)cs1
InChIInChI=1S/C12H22N4S/c1-4-7-14-12(13-3)15-8-5-6-11-16-10(2)9-17-11/h9H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyJEFOBOCXCVKTER-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.96
Rot. Bonds6

About 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine (PubChem CID 75361686) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine
PubChem CID75361686
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine
SMILESCCCN/C(=N\C)NCCCc1nc(C)cs1
InChIInChI=1S/C12H22N4S/c1-4-7-14-12(13-3)15-8-5-6-11-16-10(2)9-17-11/h9H,4-8H2,1-3H3,(H2,13,14,15)
InChIKeyJEFOBOCXCVKTER-UHFFFAOYSA-N
XLogP1.96
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine (CID 75361686) is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine is CCCN/C(=N\C)NCCCc1nc(C)cs1.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine?
The InChIKey is JEFOBOCXCVKTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-7-14-12(13-3)15-8-5-6-11-16-10(2)9-17-11/h9H,4-8H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine?
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine has a molecular weight of 254.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-propylguanidine is sourced from PubChem (CID 75361686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).