2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine

C18H26N4S2 — CID 111372973

IUPAC2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCCSc1ccccc1
InChIInChI=1S/C18H26N4S2/c1-15-14-24-17(22-15)10-6-7-11-20-18(19-2)21-12-13-23-16-8-4-3-5-9-16/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyDADPODWFYLDJCB-UHFFFAOYSA-N
MW362.57 g/mol
LogP3.73
Rot. Bonds9

About 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372973) has the molecular formula C18H26N4S2 and a molecular weight of 362.57 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372973
Molecular FormulaC18H26N4S2
Molecular Weight362.57 g/mol
Exact Mass362.16
IUPAC Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCCSc1ccccc1
InChIInChI=1S/C18H26N4S2/c1-15-14-24-17(22-15)10-6-7-11-20-18(19-2)21-12-13-23-16-8-4-3-5-9-16/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyDADPODWFYLDJCB-UHFFFAOYSA-N
XLogP3.73
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.57
LogP ≤ 53.73
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-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856126
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111399221
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372973) is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCCCc1nc(C)cs1)NCCSc1ccccc1.
What is the InChIKey of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is DADPODWFYLDJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S2/c1-15-14-24-17(22-15)10-6-7-11-20-18(19-2)21-12-13-23-16-8-4-3-5-9-16/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 362.57 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).