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

C11H17F3N6S3 — CID 21298700

IUPAC1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N6S3/c1-16-9(21)17-2-3-22-4-7-5-23-10(19-7)20-8(15)18-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,16,17,21)(H3,15,18,19,20)
InChIKeyHUOZJAFTBGFNIX-UHFFFAOYSA-N
MW386.49 g/mol
LogP1.76
Rot. Bonds7

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

1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 21298700) has the molecular formula C11H17F3N6S3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
PubChem CID21298700
Molecular FormulaC11H17F3N6S3
Molecular Weight386.49 g/mol
Exact Mass386.06
IUPAC Name1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N6S3/c1-16-9(21)17-2-3-22-4-7-5-23-10(19-7)20-8(15)18-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,16,17,21)(H3,15,18,19,20)
InChIKeyHUOZJAFTBGFNIX-UHFFFAOYSA-N
XLogP1.76
TPSA87.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.76
H-Bond Donors ≤ 54
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': 'Thiocarbonyl_group', '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
3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 12881449
(Z)-[1-amino-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propylidene]urea;dihydrochloride
CID 45262981
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazine
CID 13747810
N-cyclopropyl-4-methyl-1,3-thiazol-2-amine
CID 21803358
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
N,N-Dimethyl-N'-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 3613328

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea (CID 21298700) is 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea is CNC(=S)NCCSCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The InChIKey is HUOZJAFTBGFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N6S3/c1-16-9(21)17-2-3-22-4-7-5-23-10(19-7)20-8(15)18-6-11(12,13)14/h5H,2-4,6H2,1H3,(H2,16,17,21)(H3,15,18,19,20).
What are the key properties of 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 386.49 g/mol, XLogP of 1.76, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 21298700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).