2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

C17H24N4S2 — CID 111628082

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H24N4S2/c1-18-17(19-10-6-7-11-22-2)20-12-16-21-15(13-23-16)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyDTQOFNGHDYGVJY-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.62
Rot. Bonds8

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111628082) has the molecular formula C17H24N4S2 and a molecular weight of 348.54 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111628082
Molecular FormulaC17H24N4S2
Molecular Weight348.54 g/mol
Exact Mass348.14
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C17H24N4S2/c1-18-17(19-10-6-7-11-22-2)20-12-16-21-15(13-23-16)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H2,18,19,20)
InChIKeyDTQOFNGHDYGVJY-UHFFFAOYSA-N
XLogP3.62
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.62
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

2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
1-(3-ethoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111225160
1-(3-butoxypropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111240924
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124330
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111046238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111628082) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCCCCSC)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is DTQOFNGHDYGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2/c1-18-17(19-10-6-7-11-22-2)20-12-16-21-15(13-23-16)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).