1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea

C21H32F6N12OS4 — CID 21298709

IUPAC1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCCCNSNC(=O)NSNCCCCc2csc(N/C(N)=N/CC(F)(F)F)n2)cs1
InChIInChI=1S/C21H32F6N12OS4/c22-20(23,24)11-30-15(28)36-18-34-13(9-41-18)5-1-3-7-32-43-38-17(40)39-44-33-8-4-2-6-14-10-42-19(35-14)37-16(29)31-12-21(25,26)27/h9-10,32-33H,1-8,11-12H2,(H2,38,39,40)(H3,28,30,34,36)(H3,29,31,35,37)
InChIKeyDYVDPBDCCILCQM-UHFFFAOYSA-N
MW710.83 g/mol
LogP4.13
Rot. Bonds18

About 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea

1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea (PubChem CID 21298709) has the molecular formula C21H32F6N12OS4 and a molecular weight of 710.83 g/mol. Its IUPAC name is 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea.

Molecular Properties

Compound Name1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea
PubChem CID21298709
Molecular FormulaC21H32F6N12OS4
Molecular Weight710.83 g/mol
Exact Mass710.16
IUPAC Name1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea
SMILESN/C(=N\CC(F)(F)F)Nc1nc(CCCCNSNC(=O)NSNCCCCc2csc(N/C(N)=N/CC(F)(F)F)n2)cs1
InChIInChI=1S/C21H32F6N12OS4/c22-20(23,24)11-30-15(28)36-18-34-13(9-41-18)5-1-3-7-32-43-38-17(40)39-44-33-8-4-2-6-14-10-42-19(35-14)37-16(29)31-12-21(25,26)27/h9-10,32-33H,1-8,11-12H2,(H2,38,39,40)(H3,28,30,34,36)(H3,29,31,35,37)
InChIKeyDYVDPBDCCILCQM-UHFFFAOYSA-N
XLogP4.13
TPSA191.79 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 54.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea?
The IUPAC name of 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea (CID 21298709) is 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea.
What is the SMILES notation for 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea?
The canonical SMILES for 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea is N/C(=N\CC(F)(F)F)Nc1nc(CCCCNSNC(=O)NSNCCCCc2csc(N/C(N)=N/CC(F)(F)F)n2)cs1.
What is the InChIKey of 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea?
The InChIKey is DYVDPBDCCILCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6N12OS4/c22-20(23,24)11-30-15(28)36-18-34-13(9-41-18)5-1-3-7-32-43-38-17(40)39-44-33-8-4-2-6-14-10-42-19(35-14)37-16(29)31-12-21(25,26)27/h9-10,32-33H,1-8,11-12H2,(H2,38,39,40)(H3,28,30,34,36)(H3,29,31,35,37).
What are the key properties of 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea?
1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea has a molecular weight of 710.83 g/mol, XLogP of 4.13, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butylamino]sulfanyl]urea is sourced from PubChem (CID 21298709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).