1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide

C14H23BrIN3S2 — CID 119158046

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCSCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C14H22BrN3S2.HI/c1-16-14(17-9-11-5-7-19-8-6-11)18(2)10-12-3-4-13(15)20-12;/h3-4,11H,5-10H2,1-2H3,(H,16,17);1H
InChIKeyMTULEWBJBCYYTM-UHFFFAOYSA-N
MW504.30 g/mol
LogP4.28
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide (PubChem CID 119158046) has the molecular formula C14H23BrIN3S2 and a molecular weight of 504.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
PubChem CID119158046
Molecular FormulaC14H23BrIN3S2
Molecular Weight504.30 g/mol
Exact Mass502.96
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CCSCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C14H22BrN3S2.HI/c1-16-14(17-9-11-5-7-19-8-6-11)18(2)10-12-3-4-13(15)20-12;/h3-4,11H,5-10H2,1-2H3,(H,16,17);1H
InChIKeyMTULEWBJBCYYTM-UHFFFAOYSA-N
XLogP4.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.30
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
CID 119158049
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
N-[(5-bromothiophen-2-yl)methyl]-N-methylazetidine-3-carboxamide
CID 115158927
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119132943

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide (CID 119158046) is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide is C/N=C(/NCC1CCSCC1)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
The InChIKey is MTULEWBJBCYYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3S2.HI/c1-16-14(17-9-11-5-7-19-8-6-11)18(2)10-12-3-4-13(15)20-12;/h3-4,11H,5-10H2,1-2H3,(H,16,17);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide has a molecular weight of 504.30 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119158046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).