1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C17H30N4OS — CID 111839791

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCCCOCC1CC1
InChIInChI=1S/C17H30N4OS/c1-4-18-17(19-8-5-9-22-11-14-6-7-14)20-10-15-12-23-16(21-15)13(2)3/h12-14H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyCXSFXOIZSZKJAT-UHFFFAOYSA-N
MW338.52 g/mol
LogP3.14
Rot. Bonds10

About 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111839791) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111839791
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1csc(C(C)C)n1)NCCCOCC1CC1
InChIInChI=1S/C17H30N4OS/c1-4-18-17(19-8-5-9-22-11-14-6-7-14)20-10-15-12-23-16(21-15)13(2)3/h12-14H,4-11H2,1-3H3,(H2,18,19,20)
InChIKeyCXSFXOIZSZKJAT-UHFFFAOYSA-N
XLogP3.14
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111408609
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111839222
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111392872
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111392795
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111393108
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111105595
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111392231
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111407064
1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617000

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111839791) is 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1csc(C(C)C)n1)NCCCOCC1CC1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is CXSFXOIZSZKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-4-18-17(19-8-5-9-22-11-14-6-7-14)20-10-15-12-23-16(21-15)13(2)3/h12-14H,4-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 338.52 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111839791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).