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

C12H19F3N6S2 — CID 21298851

IUPAC1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
SMILESCNC(=S)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H19F3N6S2/c1-17-10(22)18-5-3-2-4-8-6-23-11(20-8)21-9(16)19-7-12(13,14)15/h6H,2-5,7H2,1H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyHAWJNEYCVUISBL-UHFFFAOYSA-N
MW368.45 g/mol
LogP1.85
Rot. Bonds7

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

1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea (PubChem CID 21298851) has the molecular formula C12H19F3N6S2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
PubChem CID21298851
Molecular FormulaC12H19F3N6S2
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Name1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea
SMILESCNC(=S)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H19F3N6S2/c1-17-10(22)18-5-3-2-4-8-6-23-11(20-8)21-9(16)19-7-12(13,14)15/h6H,2-5,7H2,1H3,(H2,17,18,22)(H3,16,19,20,21)
InChIKeyHAWJNEYCVUISBL-UHFFFAOYSA-N
XLogP1.85
TPSA87.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N'-(propylsulfamoyl)pentanimidamide
CID 12806001
2-Guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
CID 23330869
1-[4-[4-[[(Z)-1-methylsulfanyl-2-nitroethenyl]amino]butyl]-1,3-thiazol-2-yl]-1-(2,2,2-trifluoroethyl)guanidine
CID 18603978
1-[2-(Cyclohexen-1-yl)ethyl]-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]thiourea
CID 19704174
1-[4-[5-[(4-Amino-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186891
1-[4-[4-[(4-Amino-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186907
1-[4-[4-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]butyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186927
1-[4-[5-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]pentyl]-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20186928
N-methyl-5-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]valeramide
CID 20202817
N-methyl-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
CID 20202825
2-[2-(2,2,2-Trifluoroethyl)-guanidino]-4-(4-[3-(2,2,2-trifluoroethyl)thioureido]butyl)thiazole
CID 20240509
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20530332

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea (CID 21298851) is 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea is CNC(=S)NCCCCc1csc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?
The InChIKey is HAWJNEYCVUISBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6S2/c1-17-10(22)18-5-3-2-4-8-6-23-11(20-8)21-9(16)19-7-12(13,14)15/h6H,2-5,7H2,1H3,(H2,17,18,22)(H3,16,19,20,21).
What are the key properties of 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea?
1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea has a molecular weight of 368.45 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]thiourea is sourced from PubChem (CID 21298851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).