1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

C16H32IN5S — CID 111534887

IUPAC1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCCCCN(CC)CC)s1.I
InChIInChI=1S/C16H31N5S.HI/c1-5-14-12-19-15(22-14)13-20-16(17-4)18-10-8-9-11-21(6-2)7-3;/h12H,5-11,13H2,1-4H3,(H2,17,18,20);1H
InChIKeyKHYQMBRLZSQECV-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.11
Rot. Bonds10

About 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111534887) has the molecular formula C16H32IN5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111534887
Molecular FormulaC16H32IN5S
Molecular Weight453.44 g/mol
Exact Mass453.14
IUPAC Name1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCCCCN(CC)CC)s1.I
InChIInChI=1S/C16H31N5S.HI/c1-5-14-12-19-15(22-14)13-20-16(17-4)18-10-8-9-11-21(6-2)7-3;/h12H,5-11,13H2,1-4H3,(H2,17,18,20);1H
InChIKeyKHYQMBRLZSQECV-UHFFFAOYSA-N
XLogP3.11
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
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]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111534395
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]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111534562
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
1-[3-(4-chlorophenyl)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535974
1-[3-(cyclopropylmethoxy)propyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111518988
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]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111535394
1-[3-(diethylamino)propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111534762

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111534887) is 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CN/C(=N/C)NCCCCN(CC)CC)s1.I.
What is the InChIKey of 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KHYQMBRLZSQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5S.HI/c1-5-14-12-19-15(22-14)13-20-16(17-4)18-10-8-9-11-21(6-2)7-3;/h12H,5-11,13H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 453.44 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)butyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111534887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).