1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

C11H19N3S — CID 78931955

IUPAC1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCc1ccsc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H19N3S/c1-8-5-6-15-9(8)7-13-10(12)14-11(2,3)4/h5-6H,7H2,1-4H3,(H3,12,13,14)
InChIKeyYKEDRQHDWSOICT-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.26
Rot. Bonds2

About 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 78931955) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID78931955
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCc1ccsc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H19N3S/c1-8-5-6-15-9(8)7-13-10(12)14-11(2,3)4/h5-6H,7H2,1-4H3,(H3,12,13,14)
InChIKeyYKEDRQHDWSOICT-UHFFFAOYSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 78931918
1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111045272
1-cyclopropyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78989976
1-(4-methoxyphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045247
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
CID 111808738
2-[(4-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 63362854
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
CID 119118932
2-[(5-bromothiophen-2-yl)methyl]-1-tert-butylguanidine;hydroiodide
CID 110912219
1-amino-3-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 116515994
1-tert-butyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095711

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 78931955) is 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is Cc1ccsc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is YKEDRQHDWSOICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-8-5-6-15-9(8)7-13-10(12)14-11(2,3)4/h5-6H,7H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 225.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 78931955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).