S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine

C14H13F2N3S2 — CID 165395975

IUPACS-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine
SMILESCSc1nc(-c2ccc(SN)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C14H13F2N3S2/c1-20-13-18-11(8-2-4-9(21-17)5-3-8)10-6-7-14(15,16)12(10)19-13/h2-5H,6-7,17H2,1H3
InChIKeyGUZGXPQOJBPNLQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.87
Rot. Bonds3

About S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine

S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine (PubChem CID 165395975) has the molecular formula C14H13F2N3S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine
PubChem CID165395975
Molecular FormulaC14H13F2N3S2
Molecular Weight325.41 g/mol
Exact Mass325.05
IUPAC NameS-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine
SMILESCSc1nc(-c2ccc(SN)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C14H13F2N3S2/c1-20-13-18-11(8-2-4-9(21-17)5-3-8)10-6-7-14(15,16)12(10)19-13/h2-5H,6-7,17H2,1H3
InChIKeyGUZGXPQOJBPNLQ-UHFFFAOYSA-N
XLogP3.87
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,7-difluoro-4-methyl-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396790
7,7-difluoro-4-(4-methylphenyl)-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidine
CID 167207487
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2,2-difluoroethanamine
CID 165396065
3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
1-[4-[4-(3-aminooxetan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]azetidin-3-ol
CID 165395845
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396802
4-(3,4-dihydro-1H-isochromen-7-yl)-7,7-difluoro-2-(3-fluoroazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine;S-methylthiohydroxylamine
CID 165396764
acetonitrile;[4-[2-(azetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]methanamine;fluoroform
CID 165396674
(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397213
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
3-[4-[2-[(2R)-2-(difluoromethyl)azetidin-1-yl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-1,1-dioxothietan-3-amine
CID 165396920

Frequently Asked Questions

What is the IUPAC name of S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine?
The IUPAC name of S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine (CID 165395975) is S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine is CSc1nc(-c2ccc(SN)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine?
The InChIKey is GUZGXPQOJBPNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S2/c1-20-13-18-11(8-2-4-9(21-17)5-3-8)10-6-7-14(15,16)12(10)19-13/h2-5H,6-7,17H2,1H3.
What are the key properties of S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine?
S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine has a molecular weight of 325.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]thiohydroxylamine is sourced from PubChem (CID 165395975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).