1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

C17H29N5S — CID 109496802

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C17H29N5S/c1-4-5-6-11-21(3)16(18-2)19-10-9-15-14-23-17(20-15)22-12-7-8-13-22/h4,14H,1,5-13H2,2-3H3,(H,18,19)
InChIKeyXPVYLVCFWFOFFD-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.76
Rot. Bonds8

About 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 109496802) has the molecular formula C17H29N5S and a molecular weight of 335.52 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID109496802
Molecular FormulaC17H29N5S
Molecular Weight335.52 g/mol
Exact Mass335.21
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC=CCCCN(C)/C(=N\C)NCCc1csc(N2CCCC2)n1
InChIInChI=1S/C17H29N5S/c1-4-5-6-11-21(3)16(18-2)19-10-9-15-14-23-17(20-15)22-12-7-8-13-22/h4,14H,1,5-13H2,2-3H3,(H,18,19)
InChIKeyXPVYLVCFWFOFFD-UHFFFAOYSA-N
XLogP2.76
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496358
1-butyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111160217
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
2-benzyl-1,1-dimethyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111812648
1,2-dimethyl-1-pent-4-enyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109497734
1,2-dimethyl-1-pent-4-enyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109499481
N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442014
1-(3-methoxypropyl)-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111826321
1,2-dimethyl-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-1-pent-4-enylguanidine
CID 109496304

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 109496802) is 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is C=CCCCN(C)/C(=N\C)NCCc1csc(N2CCCC2)n1.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is XPVYLVCFWFOFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5S/c1-4-5-6-11-21(3)16(18-2)19-10-9-15-14-23-17(20-15)22-12-7-8-13-22/h4,14H,1,5-13H2,2-3H3,(H,18,19).
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 335.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 109496802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).