2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine

C16H16F6N6S — CID 163436920

IUPAC2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC=S1C=C(C(F)F)N=C1c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
InChIInChI=1S/C16H16F6N6S/c1-29-6-9(10(17)18)25-12(29)11-26-13(23-7-2-15(19,20)3-7)28-14(27-11)24-8-4-16(21,22)5-8/h6-8,10H,1-5H2,(H2,23,24,26,27,28)
InChIKeyAVHBZNIMIICSGV-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.86
Rot. Bonds6

About 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine

2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 163436920) has the molecular formula C16H16F6N6S and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID163436920
Molecular FormulaC16H16F6N6S
Molecular Weight438.40 g/mol
Exact Mass438.11
IUPAC Name2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC=S1C=C(C(F)F)N=C1c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
InChIInChI=1S/C16H16F6N6S/c1-29-6-9(10(17)18)25-12(29)11-26-13(23-7-2-15(19,20)3-7)28-14(27-11)24-8-4-16(21,22)5-8/h6-8,10H,1-5H2,(H2,23,24,26,27,28)
InChIKeyAVHBZNIMIICSGV-UHFFFAOYSA-N
XLogP3.86
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 138468951
(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644516
3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162483946
6-chloro-4-N-(3,3-difluorocyclobutyl)-2-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 161323439
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-[6-(1-fluoroethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
CID 123824132
6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 159330518
(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 176644508
2-N,4-N-bis(4,4-difluorocyclohexyl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 122449456
(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644513
6-(6-chloro-2-pyridinyl)-4-N-(4,4-difluorocyclohexyl)-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 122440806
N-[4,6-bis[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]hydroxylamine
CID 90968332
CID 59482340
CID 59482340

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine (CID 163436920) is 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine is C=S1C=C(C(F)F)N=C1c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1.
What is the InChIKey of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AVHBZNIMIICSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6S/c1-29-6-9(10(17)18)25-12(29)11-26-13(23-7-2-15(19,20)3-7)28-14(27-11)24-8-4-16(21,22)5-8/h6-8,10H,1-5H2,(H2,23,24,26,27,28).
What are the key properties of 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 438.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3,3-difluorocyclobutyl)-6-[4-(difluoromethyl)-1-methylidene-1,3-thiazol-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 163436920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).