1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C15H28N4OS — CID 95573145

IUPAC1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1csc(C)n1)N[C@H](C)CC
InChIInChI=1S/C15H28N4OS/c1-5-12(3)18-15(16-8-7-9-20-6-2)17-10-14-11-21-13(4)19-14/h11-12H,5-10H2,1-4H3,(H2,16,17,18)/t12-/m1/s1
InChIKeyAPSGCZCFGKWBFB-GFCCVEGCSA-N
MW312.48 g/mol
LogP2.71
Rot. Bonds9

About 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 95573145) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID95573145
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1csc(C)n1)N[C@H](C)CC
InChIInChI=1S/C15H28N4OS/c1-5-12(3)18-15(16-8-7-9-20-6-2)17-10-14-11-21-13(4)19-14/h11-12H,5-10H2,1-4H3,(H2,16,17,18)/t12-/m1/s1
InChIKeyAPSGCZCFGKWBFB-GFCCVEGCSA-N
XLogP2.71
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.71
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

N-(3-ethoxypropyl)-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 75532658
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110946020
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933992
1-butan-2-yl-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110946019
1-butan-2-yl-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110944865
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111839791
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111105595
2-[[(3-ethoxypropylamino)-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110042801
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
1-amino-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 104884875

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 95573145) is 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1csc(C)n1)N[C@H](C)CC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is APSGCZCFGKWBFB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-5-12(3)18-15(16-8-7-9-20-6-2)17-10-14-11-21-13(4)19-14/h11-12H,5-10H2,1-4H3,(H2,16,17,18)/t12-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 312.48 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-(3-ethoxypropyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 95573145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).