1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

C16H26N6S — CID 111493682

IUPAC1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCc2cccs2)NC(C)(C)C)n1C
InChIInChI=1S/C16H26N6S/c1-12-20-21-14(22(12)5)11-18-15(19-16(2,3)4)17-9-8-13-7-6-10-23-13/h6-7,10H,8-9,11H2,1-5H3,(H2,17,18,19)
InChIKeyWNXFRKDTOUSRDS-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.26
Rot. Bonds5

About 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111493682) has the molecular formula C16H26N6S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111493682
Molecular FormulaC16H26N6S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC Name1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCc2cccs2)NC(C)(C)C)n1C
InChIInChI=1S/C16H26N6S/c1-12-20-21-14(22(12)5)11-18-15(19-16(2,3)4)17-9-8-13-7-6-10-23-13/h6-7,10H,8-9,11H2,1-5H3,(H2,17,18,19)
InChIKeyWNXFRKDTOUSRDS-UHFFFAOYSA-N
XLogP2.26
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111907354
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111860538
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349126
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-propan-2-ylpiperidin-4-yl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861446
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(1-phenylethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111871655
1-[5-(diethylamino)pentan-2-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860157

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111493682) is 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is Cc1nnc(C/N=C(\NCCc2cccs2)NC(C)(C)C)n1C.
What is the InChIKey of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WNXFRKDTOUSRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S/c1-12-20-21-14(22(12)5)11-18-15(19-16(2,3)4)17-9-8-13-7-6-10-23-13/h6-7,10H,8-9,11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 334.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111493682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).