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

C10H15F4N5S2 — CID 21298805

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1
InChIInChI=1S/C10H15F4N5S2/c11-7(12)10(13,14)5-17-8(16)19-9-18-6(4-21-9)3-20-2-1-15/h4,7H,1-3,5,15H2,(H3,16,17,18,19)
InChIKeyPRQXEAOYRQKQLI-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.96
Rot. Bonds8

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (PubChem CID 21298805) has the molecular formula C10H15F4N5S2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
PubChem CID21298805
Molecular FormulaC10H15F4N5S2
Molecular Weight345.39 g/mol
Exact Mass345.07
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1
InChIInChI=1S/C10H15F4N5S2/c11-7(12)10(13,14)5-17-8(16)19-9-18-6(4-21-9)3-20-2-1-15/h4,7H,1-3,5,15H2,(H3,16,17,18,19)
InChIKeyPRQXEAOYRQKQLI-UHFFFAOYSA-N
XLogP1.96
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.96
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Tiotidine
CID 50287
N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
CID 12961491
N,4-dimethyl-1,3-thiazol-2-amine
CID 817030
N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 15572368
4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 29268625
N'-cyano-3-[[2-[(N,N'-dimethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 44381643
4-methyl-N-(propan-2-yl)-1,3-thiazol-2-amine
CID 841733
N-Prop-2-enyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 178204
2-[4-(2-Aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine
CID 4192537
N-ethyl-4-methyl-1,3-thiazol-2-amine
CID 23074121
N-methyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 178202
N-ethyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 178203

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (CID 21298805) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is NCCSCc1csc(N/C(N)=N/CC(F)(F)C(F)F)n1.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The InChIKey is PRQXEAOYRQKQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4N5S2/c11-7(12)10(13,14)5-17-8(16)19-9-18-6(4-21-9)3-20-2-1-15/h4,7H,1-3,5,15H2,(H3,16,17,18,19).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine has a molecular weight of 345.39 g/mol, XLogP of 1.96, 8 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-(2,2,3,3-tetrafluoropropyl)guanidine is sourced from PubChem (CID 21298805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).