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

C10H16F3N5S2 — CID 57236254

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine
SMILESCC(/N=C(\N)Nc1nc(CSCCN)cs1)C(F)(F)F
InChIInChI=1S/C10H16F3N5S2/c1-6(10(11,12)13)16-8(15)18-9-17-7(5-20-9)4-19-3-2-14/h5-6H,2-4,14H2,1H3,(H3,15,16,17,18)
InChIKeyKLEALLZOIRCWTD-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.01
Rot. Bonds6

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine (PubChem CID 57236254) has the molecular formula C10H16F3N5S2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine
PubChem CID57236254
Molecular FormulaC10H16F3N5S2
Molecular Weight327.40 g/mol
Exact Mass327.08
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine
SMILESCC(/N=C(\N)Nc1nc(CSCCN)cs1)C(F)(F)F
InChIInChI=1S/C10H16F3N5S2/c1-6(10(11,12)13)16-8(15)18-9-17-7(5-20-9)4-19-3-2-14/h5-6H,2-4,14H2,1H3,(H3,15,16,17,18)
InChIKeyKLEALLZOIRCWTD-UHFFFAOYSA-N
XLogP2.01
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.01
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine (CID 57236254) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine is CC(/N=C(\N)Nc1nc(CSCCN)cs1)C(F)(F)F.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine?
The InChIKey is KLEALLZOIRCWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N5S2/c1-6(10(11,12)13)16-8(15)18-9-17-7(5-20-9)4-19-3-2-14/h5-6H,2-4,14H2,1H3,(H3,15,16,17,18).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(1,1,1-trifluoropropan-2-yl)guanidine has a molecular weight of 327.40 g/mol, XLogP of 2.01, 6 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-(1,1,1-trifluoropropan-2-yl)guanidine is sourced from PubChem (CID 57236254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).