1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

C15H22BrIN6S — CID 119132943

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(Br)s2)n1C.I
InChIInChI=1S/C15H21BrN6S.HI/c1-10-19-20-14(22(10)3)8-17-15(18-11-4-5-11)21(2)9-12-6-7-13(16)23-12;/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,18);1H
InChIKeyVJQJTWJQKSWIMY-UHFFFAOYSA-N
MW525.26 g/mol
LogP3.31
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 119132943) has the molecular formula C15H22BrIN6S and a molecular weight of 525.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
PubChem CID119132943
Molecular FormulaC15H22BrIN6S
Molecular Weight525.26 g/mol
Exact Mass523.99
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(Br)s2)n1C.I
InChIInChI=1S/C15H21BrN6S.HI/c1-10-19-20-14(22(10)3)8-17-15(18-11-4-5-11)21(2)9-12-6-7-13(16)23-12;/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,18);1H
InChIKeyVJQJTWJQKSWIMY-UHFFFAOYSA-N
XLogP3.31
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.26
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide (CID 119132943) is 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is Cc1nnc(C/N=C(/NC2CC2)N(C)Cc2ccc(Br)s2)n1C.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is VJQJTWJQKSWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6S.HI/c1-10-19-20-14(22(10)3)8-17-15(18-11-4-5-11)21(2)9-12-6-7-13(16)23-12;/h6-7,11H,4-5,8-9H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 525.26 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 119132943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).