1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C13H13F3N6S2 — CID 111615118

IUPAC1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H13F3N6S2/c1-17-11(18-4-8-6-22-2-3-23-12(22)20-8)19-5-10-21-9(7-24-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19)
InChIKeyMQPZDSKDYDQDSO-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.74
Rot. Bonds4

About 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615118) has the molecular formula C13H13F3N6S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615118
Molecular FormulaC13H13F3N6S2
Molecular Weight374.42 g/mol
Exact Mass374.06
IUPAC Name1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1cn2ccsc2n1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H13F3N6S2/c1-17-11(18-4-8-6-22-2-3-23-12(22)20-8)19-5-10-21-9(7-24-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19)
InChIKeyMQPZDSKDYDQDSO-UHFFFAOYSA-N
XLogP2.74
TPSA66.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615118) is 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1cn2ccsc2n1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is MQPZDSKDYDQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S2/c1-17-11(18-4-8-6-22-2-3-23-12(22)20-8)19-5-10-21-9(7-24-10)13(14,15)16/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19).
What are the key properties of 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 374.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).