1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

C11H14F3N5S2 — CID 21298789

IUPAC1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCCCN=C=S)cs1
InChIInChI=1S/C11H14F3N5S2/c12-11(13,14)6-17-9(15)19-10-18-8(5-21-10)3-1-2-4-16-7-20/h5H,1-4,6H2,(H3,15,17,18,19)
InChIKeyACXRPCYKZAVBPD-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.86
Rot. Bonds7

About 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine

1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298789) has the molecular formula C11H14F3N5S2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298789
Molecular FormulaC11H14F3N5S2
Molecular Weight337.40 g/mol
Exact Mass337.06
IUPAC Name1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCCCN=C=S)cs1
InChIInChI=1S/C11H14F3N5S2/c12-11(13,14)6-17-9(15)19-10-18-8(5-21-10)3-1-2-4-16-7-20/h5H,1-4,6H2,(H3,15,17,18,19)
InChIKeyACXRPCYKZAVBPD-UHFFFAOYSA-N
XLogP2.86
TPSA75.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298789) is 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1nc(CCCCN=C=S)cs1.
What is the InChIKey of 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is ACXRPCYKZAVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5S2/c12-11(13,14)6-17-9(15)19-10-18-8(5-21-10)3-1-2-4-16-7-20/h5H,1-4,6H2,(H3,15,17,18,19).
What are the key properties of 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 337.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isothiocyanatobutyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).