1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine

C9H14ClF2N5S2 — CID 21298852

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)Cl)n1
InChIInChI=1S/C9H14ClF2N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyBSCDWUNYTWSTAF-UHFFFAOYSA-N
MW329.83 g/mol
LogP1.89
Rot. Bonds7

About 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine (PubChem CID 21298852) has the molecular formula C9H14ClF2N5S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine
PubChem CID21298852
Molecular FormulaC9H14ClF2N5S2
Molecular Weight329.83 g/mol
Exact Mass329.03
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)Cl)n1
InChIInChI=1S/C9H14ClF2N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17)
InChIKeyBSCDWUNYTWSTAF-UHFFFAOYSA-N
XLogP1.89
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine (CID 21298852) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine is NCCSCc1csc(N/C(N)=N/CC(F)(F)Cl)n1.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine?
The InChIKey is BSCDWUNYTWSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2N5S2/c10-9(11,12)5-15-7(14)17-8-16-6(4-19-8)3-18-2-1-13/h4H,1-3,5,13H2,(H3,14,15,16,17).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine has a molecular weight of 329.83 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2-chloro-2,2-difluoroethyl)guanidine is sourced from PubChem (CID 21298852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).