1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine

C15H18Cl2N4S — CID 111817516

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCc1nc(C)c(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H18Cl2N4S/c1-8(12-5-4-11(16)6-13(12)17)21-15(18)19-7-14-9(2)20-10(3)22-14/h4-6,8H,7H2,1-3H3,(H3,18,19,21)
InChIKeySDKXOVUZOWWISE-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.23
Rot. Bonds4

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111817516) has the molecular formula C15H18Cl2N4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111817516
Molecular FormulaC15H18Cl2N4S
Molecular Weight357.31 g/mol
Exact Mass356.06
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCc1nc(C)c(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C15H18Cl2N4S/c1-8(12-5-4-11(16)6-13(12)17)21-15(18)19-7-14-9(2)20-10(3)22-14/h4-6,8H,7H2,1-3H3,(H3,18,19,21)
InChIKeySDKXOVUZOWWISE-UHFFFAOYSA-N
XLogP4.23
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111100780
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,6-dimethylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 120913701
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111822136
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041357
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 122099364
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-(furan-2-ylmethyl)guanidine
CID 111022400
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111034522

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111817516) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine is Cc1nc(C)c(C/N=C(\N)NC(C)c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is SDKXOVUZOWWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4S/c1-8(12-5-4-11(16)6-13(12)17)21-15(18)19-7-14-9(2)20-10(3)22-14/h4-6,8H,7H2,1-3H3,(H3,18,19,21).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 357.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111817516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).