1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

C11H15ClF3N3S — CID 111984695

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClF3N3S/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8/h3-4H,5-7H2,1-2H3,(H,16,17)
InChIKeyFRDIKPNDZXKJHA-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.36
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111984695) has the molecular formula C11H15ClF3N3S and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111984695
Molecular FormulaC11H15ClF3N3S
Molecular Weight313.78 g/mol
Exact Mass313.06
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C11H15ClF3N3S/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8/h3-4H,5-7H2,1-2H3,(H,16,17)
InChIKeyFRDIKPNDZXKJHA-UHFFFAOYSA-N
XLogP3.36
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111363291
2-[[N-[(5-chlorothiophen-2-yl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501242
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-thiomorpholin-4-ylethyl)guanidine
CID 119153470
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-2-phenylethyl)-1,2-dimethylguanidine
CID 119132914
1-[(5-chlorothiophen-2-yl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392571
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
N-[(5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62491611
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
N-[(5-chlorothiophen-2-yl)methyl]-2,2,3,3,3-pentafluoro-N-methylpropanamide
CID 114038099
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497756
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
3-amino-1-[(5-chlorothiophen-2-yl)methyl]-2-cyclopropyl-1-methylguanidine
CID 116513845

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111984695) is 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FRDIKPNDZXKJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3S/c1-16-10(17-6-5-11(13,14)15)18(2)7-8-3-4-9(12)19-8/h3-4H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 313.78 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111984695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).