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

C14H19F6N7S — CID 21298875

IUPAC1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C14H19F6N7S/c15-13(16,17)7-24-11(21)27-10-4-6-22-9(26-10)3-1-2-5-23-12(28)25-8-14(18,19)20/h4,6H,1-3,5,7-8H2,(H2,23,25,28)(H3,21,22,24,26,27)
InChIKeyLWJZWIPJBQPMSV-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.11
Rot. Bonds8

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

1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea (PubChem CID 21298875) has the molecular formula C14H19F6N7S and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
PubChem CID21298875
Molecular FormulaC14H19F6N7S
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C14H19F6N7S/c15-13(16,17)7-24-11(21)27-10-4-6-22-9(26-10)3-1-2-5-23-12(28)25-8-14(18,19)20/h4,6H,1-3,5,7-8H2,(H2,23,25,28)(H3,21,22,24,26,27)
InChIKeyLWJZWIPJBQPMSV-UHFFFAOYSA-N
XLogP2.11
TPSA100.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.11
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

but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205
1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70474860
but-2-enedioic acid;1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
CID 173403368
1-[2-[2-(2-cyanoethoxy)ethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21279822
3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
CID 88779446
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298746
1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298803
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
1-cyano-2-methyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutyl]guanidine
CID 21298699
but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70482276
1-[2-[3-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]propoxy]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173406433
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
CID 88630998

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea (CID 21298875) is 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea is N/C(=N\CC(F)(F)F)Nc1ccnc(CCCCNC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea?
The InChIKey is LWJZWIPJBQPMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6N7S/c15-13(16,17)7-24-11(21)27-10-4-6-22-9(26-10)3-1-2-5-23-12(28)25-8-14(18,19)20/h4,6H,1-3,5,7-8H2,(H2,23,25,28)(H3,21,22,24,26,27).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea?
1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea has a molecular weight of 431.41 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea is sourced from PubChem (CID 21298875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).