1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

C18H32N4S — CID 111158627

IUPAC1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCc1nc2c(s1)CCCC2)NCC
InChIInChI=1S/C18H32N4S/c1-4-6-14-22(3)18(19-5-2)20-13-9-12-17-21-15-10-7-8-11-16(15)23-17/h4-14H2,1-3H3,(H,19,20)
InChIKeyHPWKUIBKENUJLL-UHFFFAOYSA-N
MW336.55 g/mol
LogP3.65
Rot. Bonds8

About 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111158627) has the molecular formula C18H32N4S and a molecular weight of 336.55 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111158627
Molecular FormulaC18H32N4S
Molecular Weight336.55 g/mol
Exact Mass336.23
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCc1nc2c(s1)CCCC2)NCC
InChIInChI=1S/C18H32N4S/c1-4-6-14-22(3)18(19-5-2)20-13-9-12-17-21-15-10-7-8-11-16(15)23-17/h4-14H2,1-3H3,(H,19,20)
InChIKeyHPWKUIBKENUJLL-UHFFFAOYSA-N
XLogP3.65
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158957
1-hexyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098993
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111019307
4-ethoxy-N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111960910
1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111098989
1-tert-butyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111098988
N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111991867
2-propyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 130511936
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111159968
ethyl 1-[N-ethyl-N'-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994641
1-butyl-3-ethyl-1-methyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111159967
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111158627) is 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is CCCCN(C)/C(=N/CCCc1nc2c(s1)CCCC2)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is HPWKUIBKENUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S/c1-4-6-14-22(3)18(19-5-2)20-13-9-12-17-21-15-10-7-8-11-16(15)23-17/h4-14H2,1-3H3,(H,19,20).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 336.55 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111158627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).