3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide

C11H16F3N5OS2 — CID 57214200

IUPAC3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
SMILESCC(CC(N)=O)SCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5OS2/c1-6(2-8(15)20)21-3-7-4-22-10(18-7)19-9(16)17-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H2,15,20)(H3,16,17,18,19)
InChIKeyWHKFTYPKLIDXDI-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.93
Rot. Bonds7

About 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide

3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide (PubChem CID 57214200) has the molecular formula C11H16F3N5OS2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide.

Molecular Properties

Compound Name3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
PubChem CID57214200
Molecular FormulaC11H16F3N5OS2
Molecular Weight355.41 g/mol
Exact Mass355.07
IUPAC Name3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide
SMILESCC(CC(N)=O)SCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H16F3N5OS2/c1-6(2-8(15)20)21-3-7-4-22-10(18-7)19-9(16)17-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H2,15,20)(H3,16,17,18,19)
InChIKeyWHKFTYPKLIDXDI-UHFFFAOYSA-N
XLogP1.93
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 14182086
2-methyl-1-methylsulfonyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 21298797
1-[4-(5-aminopentyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298861
1-[4-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 154233227
1-[4-(2-aminoethylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(2,2,3,3,3-pentafluoropropyl)guanidine
CID 21298717
1-[4-[2-[(4-methoxy-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 57080273
1-[4-[2-[(4-methoxy-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173403065
1-methyl-2-methylsulfonyl-1-[2-[[2-[[N'-(2,2,3,3,3-pentafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 154043547
3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
CID 88690891
N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
CID 16820645
N-[4-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 51106582
but-2-enedioic acid;2-methyl-1-propylsulfonyl-3-[2-[[2-[[N'-(2,2,3,3-tetrafluoropropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 173403339

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide?
The IUPAC name of 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide (CID 57214200) is 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide.
What is the SMILES notation for 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide?
The canonical SMILES for 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide is CC(CC(N)=O)SCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide?
The InChIKey is WHKFTYPKLIDXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5OS2/c1-6(2-8(15)20)21-3-7-4-22-10(18-7)19-9(16)17-5-11(12,13)14/h4,6H,2-3,5H2,1H3,(H2,15,20)(H3,16,17,18,19).
What are the key properties of 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide?
3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide has a molecular weight of 355.41 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]butanamide is sourced from PubChem (CID 57214200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).