1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

C19H25N5S — CID 111983601

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1nc(C)c(C)s1
InChIInChI=1S/C19H25N5S/c1-13-14(2)25-18(24-13)12-23-19(20-3)21-10-6-7-15-11-22-17-9-5-4-8-16(15)17/h4-5,8-9,11,22H,6-7,10,12H2,1-3H3,(H2,20,21,23)
InChIKeyAQVMLVSTVGSTQU-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.54
Rot. Bonds6

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (PubChem CID 111983601) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
PubChem CID111983601
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1c[nH]c2ccccc12)NCc1nc(C)c(C)s1
InChIInChI=1S/C19H25N5S/c1-13-14(2)25-18(24-13)12-23-19(20-3)21-10-6-7-15-11-22-17-9-5-4-8-16(15)17/h4-5,8-9,11,22H,6-7,10,12H2,1-3H3,(H2,20,21,23)
InChIKeyAQVMLVSTVGSTQU-UHFFFAOYSA-N
XLogP3.54
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
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-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987746
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111987606
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-pentylguanidine
CID 111753236
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
CID 110995945
1-[3-(1H-indol-3-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111548071
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111983536
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753325
1-[2-(2-fluorophenyl)ethyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111753365
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110997474
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine
CID 111984033
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111775690
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111983557

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine (CID 111983601) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is C/N=C(/NCCCc1c[nH]c2ccccc12)NCc1nc(C)c(C)s1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
The InChIKey is AQVMLVSTVGSTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-13-14(2)25-18(24-13)12-23-19(20-3)21-10-6-7-15-11-22-17-9-5-4-8-16(15)17/h4-5,8-9,11,22H,6-7,10,12H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine has a molecular weight of 355.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111983601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).