1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine

C18H25ClN4S — CID 111835513

IUPAC1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4S/c1-18(2,3)15-12-24-16(23-15)8-9-21-17(20-4)22-11-13-6-5-7-14(19)10-13/h5-7,10,12H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeyUXVXBKXKPGJTQE-UHFFFAOYSA-N
MW364.95 g/mol
LogP4.00
Rot. Bonds5

About 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine

1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (PubChem CID 111835513) has the molecular formula C18H25ClN4S and a molecular weight of 364.95 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
PubChem CID111835513
Molecular FormulaC18H25ClN4S
Molecular Weight364.95 g/mol
Exact Mass364.15
IUPAC Name1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1cccc(Cl)c1
InChIInChI=1S/C18H25ClN4S/c1-18(2,3)15-12-24-16(23-15)8-9-21-17(20-4)22-11-13-6-5-7-14(19)10-13/h5-7,10,12H,8-9,11H2,1-4H3,(H2,20,21,22)
InChIKeyUXVXBKXKPGJTQE-UHFFFAOYSA-N
XLogP4.00
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.95
LogP ≤ 54.00
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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688953
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111834894
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111837127
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111837299
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111835986
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687688
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111792978
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111836197
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688724
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine (CID 111835513) is 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is C/N=C(\NCCc1nc(C(C)(C)C)cs1)NCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
The InChIKey is UXVXBKXKPGJTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4S/c1-18(2,3)15-12-24-16(23-15)8-9-21-17(20-4)22-11-13-6-5-7-14(19)10-13/h5-7,10,12H,8-9,11H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine?
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine has a molecular weight of 364.95 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111835513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).