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

C9H15F2N5S2 — CID 21298745

IUPAC1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)F)n1
InChIInChI=1S/C9H15F2N5S2/c10-7(11)3-14-8(13)16-9-15-6(5-18-9)4-17-2-1-12/h5,7H,1-4,12H2,(H3,13,14,15,16)
InChIKeyRWOBHIDGGMYGDW-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.33
Rot. Bonds7

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

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine (PubChem CID 21298745) has the molecular formula C9H15F2N5S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine
PubChem CID21298745
Molecular FormulaC9H15F2N5S2
Molecular Weight295.38 g/mol
Exact Mass295.07
IUPAC Name1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine
SMILESNCCSCc1csc(N/C(N)=N/CC(F)F)n1
InChIInChI=1S/C9H15F2N5S2/c10-7(11)3-14-8(13)16-9-15-6(5-18-9)4-17-2-1-12/h5,7H,1-4,12H2,(H3,13,14,15,16)
InChIKeyRWOBHIDGGMYGDW-UHFFFAOYSA-N
XLogP1.33
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.33
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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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-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 44523097
N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 15572368
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazine
CID 13747810
4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 29268625
4-(Difluoromethyl)-1,3-thiazol-2-amine hydrochloride
CID 117274215
3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]-N'-cyanopropanimidamide
CID 44381613
N'-cyano-3-[[2-[(N,N'-dimethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 44381643
N,N-Dimethyl-N'-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 3613328
4-methyl-N-(propan-2-yl)-1,3-thiazol-2-amine
CID 841733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine?
The IUPAC name of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine (CID 21298745) is 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine.
What is the SMILES notation for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine?
The canonical SMILES for 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine is NCCSCc1csc(N/C(N)=N/CC(F)F)n1.
What is the InChIKey of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine?
The InChIKey is RWOBHIDGGMYGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N5S2/c10-7(11)3-14-8(13)16-9-15-6(5-18-9)4-17-2-1-12/h5,7H,1-4,12H2,(H3,13,14,15,16).
What are the key properties of 1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine?
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2-difluoroethyl)guanidine has a molecular weight of 295.38 g/mol, XLogP of 1.33, 7 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-difluoroethyl)guanidine is sourced from PubChem (CID 21298745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).