CID 163784434

C16H22FN4S- — CID 163784434

IUPAC—
SMILESC=C1NCCc2c1cc(C(C=C(N)N)=C(F)C#[S-](C)C)n2C
InChIInChI=1S/C16H22FN4S/c1-10-11-7-15(21(2)14(11)5-6-20-10)12(8-16(18)19)13(17)9-22(3)4/h7-8,20H,1,5-6,18-19H2,2-4H3/q-1
InChIKeyVNZQLPVFTDTVOQ-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.42
Rot. Bonds2

About CID 163784434

CID 163784434 (PubChem CID 163784434) has the molecular formula C16H22FN4S- and a molecular weight of 321.45 g/mol.

Molecular Properties

Compound NameCID 163784434
PubChem CID163784434
Molecular FormulaC16H22FN4S-
Molecular Weight321.45 g/mol
Exact Mass321.16
IUPAC Name—
SMILESC=C1NCCc2c1cc(C(C=C(N)N)=C(F)C#[S-](C)C)n2C
InChIInChI=1S/C16H22FN4S/c1-10-11-7-15(21(2)14(11)5-6-20-10)12(8-16(18)19)13(17)9-22(3)4/h7-8,20H,1,5-6,18-19H2,2-4H3/q-1
InChIKeyVNZQLPVFTDTVOQ-UHFFFAOYSA-N
XLogP1.42
TPSA69.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163784434?
The IUPAC name of CID 163784434 (CID 163784434) is not available.
What is the SMILES notation for CID 163784434?
The canonical SMILES for CID 163784434 is C=C1NCCc2c1cc(C(C=C(N)N)=C(F)C#[S-](C)C)n2C.
What is the InChIKey of CID 163784434?
The InChIKey is VNZQLPVFTDTVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN4S/c1-10-11-7-15(21(2)14(11)5-6-20-10)12(8-16(18)19)13(17)9-22(3)4/h7-8,20H,1,5-6,18-19H2,2-4H3/q-1.
What are the key properties of CID 163784434?
CID 163784434 has a molecular weight of 321.45 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163784434 is sourced from PubChem (CID 163784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).