1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C12H22N4S — CID 111802574

IUPAC1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1csc(C(C)C)n1
InChIInChI=1S/C12H22N4S/c1-8(2)5-14-12(13)15-6-10-7-17-11(16-10)9(3)4/h7-9H,5-6H2,1-4H3,(H3,13,14,15)
InChIKeyPTQBLBMXBUSYGJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.33
Rot. Bonds5

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

1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111802574) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111802574
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCC(C)CN/C(N)=N/Cc1csc(C(C)C)n1
InChIInChI=1S/C12H22N4S/c1-8(2)5-14-12(13)15-6-10-7-17-11(16-10)9(3)4/h7-9H,5-6H2,1-4H3,(H3,13,14,15)
InChIKeyPTQBLBMXBUSYGJ-UHFFFAOYSA-N
XLogP2.33
TPSA63.30 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 ≤ 52.33
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'}

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Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111806939
1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802603
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine
CID 62362398
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090608
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110912092
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592
1-tert-butyl-3-ethyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111547093
1-(2-methylpropyl)-2-(pyridin-4-ylmethyl)guanidine
CID 62362186
1-(2-methylpropyl)-2-(1,2-oxazol-3-ylmethyl)guanidine
CID 79492896
2-[(6-methoxy-2-pyridinyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111087779

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111802574) is 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CC(C)CN/C(N)=N/Cc1csc(C(C)C)n1.
What is the InChIKey of 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is PTQBLBMXBUSYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-8(2)5-14-12(13)15-6-10-7-17-11(16-10)9(3)4/h7-9H,5-6H2,1-4H3,(H3,13,14,15).
What are the key properties of 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?
1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 254.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111802574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).