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

C18H22F3N7OS — CID 88779446

IUPAC3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCN(S)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C18H22F3N7OS/c19-18(20,21)12-24-16(22)27-15-9-10-23-14(26-15)8-4-5-11-28(30)17(29)25-13-6-2-1-3-7-13/h1-3,6-7,9-10,30H,4-5,8,11-12H2,(H,25,29)(H3,22,23,24,26,27)
InChIKeyWCVSGCOLIMITGP-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.47
Rot. Bonds8

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

3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea (PubChem CID 88779446) has the molecular formula C18H22F3N7OS and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea.

Molecular Properties

Compound Name3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
PubChem CID88779446
Molecular FormulaC18H22F3N7OS
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea
SMILESN/C(=N\CC(F)(F)F)Nc1ccnc(CCCCN(S)C(=O)Nc2ccccc2)n1
InChIInChI=1S/C18H22F3N7OS/c19-18(20,21)12-24-16(22)27-15-9-10-23-14(26-15)8-4-5-11-28(30)17(29)25-13-6-2-1-3-7-13/h1-3,6-7,9-10,30H,4-5,8,11-12H2,(H,25,29)(H3,22,23,24,26,27)
InChIKeyWCVSGCOLIMITGP-UHFFFAOYSA-N
XLogP3.47
TPSA108.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.47
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(5-methylpyrimidin-2-yl)butyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70474860
1-(2,2,2-trifluoroethyl)-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]thiourea
CID 21298875
but-2-enedioic acid;methyl N-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butylcarbamothioyl]carbamate
CID 173403205
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
but-2-enedioic acid;1-[2-(4-hydroxybutoxy)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70482276
1-[2-(4-aminobutylsulfanyl)pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298746
N'-(2,2,2-trifluoroethyl)-4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanimidamide
CID 21279829
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298730
methyl 5-imino-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanoate;dihydrochloride
CID 88630998
but-2-enedioic acid;1-[6-[4-(1-methylimidazol-2-yl)butylsulfanyl]-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
CID 70393668
1-[2-[2-[[2,2-dicyano-1-(methylamino)ethenyl]amino]ethylsulfanylmethyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298803

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea?
The IUPAC name of 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea (CID 88779446) is 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea.
What is the SMILES notation for 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea?
The canonical SMILES for 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea is N/C(=N\CC(F)(F)F)Nc1ccnc(CCCCN(S)C(=O)Nc2ccccc2)n1.
What is the InChIKey of 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea?
The InChIKey is WCVSGCOLIMITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7OS/c19-18(20,21)12-24-16(22)27-15-9-10-23-14(26-15)8-4-5-11-28(30)17(29)25-13-6-2-1-3-7-13/h1-3,6-7,9-10,30H,4-5,8,11-12H2,(H,25,29)(H3,22,23,24,26,27).
What are the key properties of 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea?
3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea has a molecular weight of 441.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-sulfanyl-1-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]urea is sourced from PubChem (CID 88779446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).