1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

C14H18ClF2N5OS — CID 111702618

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H18ClF2N5OS/c1-2-18-14(20-7-9(23)10-3-4-11(15)24-10)21-8-12-19-5-6-22(12)13(16)17/h3-6,9,13,23H,2,7-8H2,1H3,(H2,18,20,21)
InChIKeySHMLGGSGDWWQSF-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.78
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (PubChem CID 111702618) has the molecular formula C14H18ClF2N5OS and a molecular weight of 377.85 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
PubChem CID111702618
Molecular FormulaC14H18ClF2N5OS
Molecular Weight377.85 g/mol
Exact Mass377.09
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C14H18ClF2N5OS/c1-2-18-14(20-7-9(23)10-3-4-11(15)24-10)21-8-12-19-5-6-22(12)13(16)17/h3-6,9,13,23H,2,7-8H2,1H3,(H2,18,20,21)
InChIKeySHMLGGSGDWWQSF-UHFFFAOYSA-N
XLogP2.78
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.78
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine (CID 111702618) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
The InChIKey is SHMLGGSGDWWQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N5OS/c1-2-18-14(20-7-9(23)10-3-4-11(15)24-10)21-8-12-19-5-6-22(12)13(16)17/h3-6,9,13,23H,2,7-8H2,1H3,(H2,18,20,21).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine has a molecular weight of 377.85 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111702618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).