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

C12H23N5O2S2 — CID 111534562

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N/C)NCCCNS(C)(=O)=O)s1
InChIInChI=1S/C12H23N5O2S2/c1-4-10-8-15-11(20-10)9-16-12(13-2)14-6-5-7-17-21(3,18)19/h8,17H,4-7,9H2,1-3H3,(H2,13,14,16)
InChIKeyANJKWWUBKZGMFU-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.31
Rot. Bonds8

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (PubChem CID 111534562) has the molecular formula C12H23N5O2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
PubChem CID111534562
Molecular FormulaC12H23N5O2S2
Molecular Weight333.48 g/mol
Exact Mass333.13
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N/C)NCCCNS(C)(=O)=O)s1
InChIInChI=1S/C12H23N5O2S2/c1-4-10-8-15-11(20-10)9-16-12(13-2)14-6-5-7-17-21(3,18)19/h8,17H,4-7,9H2,1-3H3,(H2,13,14,16)
InChIKeyANJKWWUBKZGMFU-UHFFFAOYSA-N
XLogP0.31
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.31
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535893
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534887
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395
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-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
1-[3-(cyclopropylmethoxy)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111518988
1-[3-(4-chlorophenyl)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535974
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (CID 111534562) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is CCc1cnc(CN/C(=N/C)NCCCNS(C)(=O)=O)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The InChIKey is ANJKWWUBKZGMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S2/c1-4-10-8-15-11(20-10)9-16-12(13-2)14-6-5-7-17-21(3,18)19/h8,17H,4-7,9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine has a molecular weight of 333.48 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is sourced from PubChem (CID 111534562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).