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

C17H30N4S — CID 111158957

IUPAC1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N4S/c1-4-5-13-21(3)17(18-2)19-12-8-11-16-20-14-9-6-7-10-15(14)22-16/h4-13H2,1-3H3,(H,18,19)
InChIKeyWJDKQJPONARXPW-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.26
Rot. Bonds7

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

1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111158957) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111158957
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCCCc1nc2c(s1)CCCC2
InChIInChI=1S/C17H30N4S/c1-4-5-13-21(3)17(18-2)19-12-8-11-16-20-14-9-6-7-10-15(14)22-16/h4-13H2,1-3H3,(H,18,19)
InChIKeyWJDKQJPONARXPW-UHFFFAOYSA-N
XLogP3.26
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.26
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-3-ethyl-1-methyl-2-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111158627
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 109456712
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
3-[2-(diethylsulfamoyl)ethyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
CID 111989619
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011
N',4-dimethyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111211891
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110999611
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
2-methyl-1-(2-methylcyclopropyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111962779

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111158957) is 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is CCCCN(C)/C(=N\C)NCCCc1nc2c(s1)CCCC2.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is WJDKQJPONARXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-4-5-13-21(3)17(18-2)19-12-8-11-16-20-14-9-6-7-10-15(14)22-16/h4-13H2,1-3H3,(H,18,19).
What are the key properties of 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 322.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111158957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).