1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea

C24H21F3N8S — CID 178078613

IUPAC1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea
SMILESFc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(NNC(=S)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C24H21F3N8S/c25-17-9-5-15(6-10-17)13-28-21-31-22(29-14-16-7-11-18(26)12-8-16)33-23(32-21)34-35-24(36)30-20-4-2-1-3-19(20)27/h1-12H,13-14H2,(H2,30,35,36)(H3,28,29,31,32,33,34)
InChIKeyDGHQYISGJZFXQB-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.83
Rot. Bonds9

About 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea

1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea (PubChem CID 178078613) has the molecular formula C24H21F3N8S and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea
PubChem CID178078613
Molecular FormulaC24H21F3N8S
Molecular Weight510.55 g/mol
Exact Mass510.16
IUPAC Name1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea
SMILESFc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(NNC(=S)Nc3ccccc3F)n2)cc1
InChIInChI=1S/C24H21F3N8S/c25-17-9-5-15(6-10-17)13-28-21-31-22(29-14-16-7-11-18(26)12-8-16)33-23(32-21)34-35-24(36)30-20-4-2-1-3-19(20)27/h1-12H,13-14H2,(H2,30,35,36)(H3,28,29,31,32,33,34)
InChIKeyDGHQYISGJZFXQB-UHFFFAOYSA-N
XLogP4.83
TPSA98.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea (CID 178078613) is 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea is Fc1ccc(CNc2nc(NCc3ccc(F)cc3)nc(NNC(=S)Nc3ccccc3F)n2)cc1.
What is the InChIKey of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is DGHQYISGJZFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8S/c25-17-9-5-15(6-10-17)13-28-21-31-22(29-14-16-7-11-18(26)12-8-16)33-23(32-21)34-35-24(36)30-20-4-2-1-3-19(20)27/h1-12H,13-14H2,(H2,30,35,36)(H3,28,29,31,32,33,34).
What are the key properties of 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea?
1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 510.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 178078613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).