1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

C14H27N5O2S2 — CID 111535893

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1
InChIInChI=1S/C14H27N5O2S2/c1-5-12-10-17-13(22-12)11-18-14(15-3)16-8-7-9-19(6-2)23(4,20)21/h10H,5-9,11H2,1-4H3,(H2,15,16,18)
InChIKeyVVVLYCVBKPXSKA-UHFFFAOYSA-N
MW361.54 g/mol
LogP1.04
Rot. Bonds9

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111535893) has the molecular formula C14H27N5O2S2 and a molecular weight of 361.54 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID111535893
Molecular FormulaC14H27N5O2S2
Molecular Weight361.54 g/mol
Exact Mass361.16
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1
InChIInChI=1S/C14H27N5O2S2/c1-5-12-10-17-13(22-12)11-18-14(15-3)16-8-7-9-19(6-2)23(4,20)21/h10H,5-9,11H2,1-4H3,(H2,15,16,18)
InChIKeyVVVLYCVBKPXSKA-UHFFFAOYSA-N
XLogP1.04
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine 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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111534562
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957106
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534091
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111534012
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 111535893) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is CCc1cnc(CN/C(=N/C)NCCCN(CC)S(C)(=O)=O)s1.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is VVVLYCVBKPXSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2S2/c1-5-12-10-17-13(22-12)11-18-14(15-3)16-8-7-9-19(6-2)23(4,20)21/h10H,5-9,11H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 361.54 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111535893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).