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

C12H17ClF3N3S — CID 111984697

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClF3N3S/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9/h4-5H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyGRWYSJQWCUVKDZ-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.75
Rot. Bonds5

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

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111984697) has the molecular formula C12H17ClF3N3S and a molecular weight of 327.80 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111984697
Molecular FormulaC12H17ClF3N3S
Molecular Weight327.80 g/mol
Exact Mass327.08
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C12H17ClF3N3S/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9/h4-5H,3,6-8H2,1-2H3,(H,17,18)
InChIKeyGRWYSJQWCUVKDZ-UHFFFAOYSA-N
XLogP3.75
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine (CID 111984697) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is GRWYSJQWCUVKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3S/c1-3-17-11(18-7-6-12(14,15)16)19(2)8-9-4-5-10(13)20-9/h4-5H,3,6-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 327.80 g/mol, XLogP of 3.75, 5 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]-3-ethyl-1-methyl-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111984697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).