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

C13H20F3N7S — CID 20530332

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNC(N)=Nc1nc(C2CCCC(N/C(N)=N/CC(F)(F)F)C2)cs1
InChIInChI=1S/C13H20F3N7S/c14-13(15,16)6-20-11(19)21-8-3-1-2-7(4-8)9-5-24-12(22-9)23-10(17)18/h5,7-8H,1-4,6H2,(H3,19,20,21)(H4,17,18,22,23)
InChIKeySODNDLQEWUONJX-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.54
Rot. Bonds4

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

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 20530332) has the molecular formula C13H20F3N7S and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID20530332
Molecular FormulaC13H20F3N7S
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESNC(N)=Nc1nc(C2CCCC(N/C(N)=N/CC(F)(F)F)C2)cs1
InChIInChI=1S/C13H20F3N7S/c14-13(15,16)6-20-11(19)21-8-3-1-2-7(4-8)9-5-24-12(22-9)23-10(17)18/h5,7-8H,1-4,6H2,(H3,19,20,21)(H4,17,18,22,23)
InChIKeySODNDLQEWUONJX-UHFFFAOYSA-N
XLogP1.54
TPSA127.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 20530332) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine is NC(N)=Nc1nc(C2CCCC(N/C(N)=N/CC(F)(F)F)C2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is SODNDLQEWUONJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N7S/c14-13(15,16)6-20-11(19)21-8-3-1-2-7(4-8)9-5-24-12(22-9)23-10(17)18/h5,7-8H,1-4,6H2,(H3,19,20,21)(H4,17,18,22,23).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 363.41 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 20530332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).