1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

C19H33N5S — CID 111535843

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(CC)s1)C(C)C
InChIInChI=1S/C19H33N5S/c1-7-10-24(11-8-2)17(15(4)5)13-22-19(20-6)23-14-18-21-12-16(9-3)25-18/h7-8,12,15,17H,1-2,9-11,13-14H2,3-6H3,(H2,20,22,23)
InChIKeySJQBSRPFSSDQMV-UHFFFAOYSA-N
MW363.58 g/mol
LogP3.07
Rot. Bonds11

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111535843) has the molecular formula C19H33N5S and a molecular weight of 363.58 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID111535843
Molecular FormulaC19H33N5S
Molecular Weight363.58 g/mol
Exact Mass363.25
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(CC)s1)C(C)C
InChIInChI=1S/C19H33N5S/c1-7-10-24(11-8-2)17(15(4)5)13-22-19(20-6)23-14-18-21-12-16(9-3)25-18/h7-8,12,15,17H,1-2,9-11,13-14H2,3-6H3,(H2,20,22,23)
InChIKeySJQBSRPFSSDQMV-UHFFFAOYSA-N
XLogP3.07
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111594001
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111534806
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535217
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110919769
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536011
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535110
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-methylcyclohexyl)methyl]guanidine
CID 111535014

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 111535843) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is C=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(CC)s1)C(C)C.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is SJQBSRPFSSDQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5S/c1-7-10-24(11-8-2)17(15(4)5)13-22-19(20-6)23-14-18-21-12-16(9-3)25-18/h7-8,12,15,17H,1-2,9-11,13-14H2,3-6H3,(H2,20,22,23).
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 363.58 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111535843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).