(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide

C14H14FN3S2 — CID 143836929

IUPAC(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide
SMILESCC1=CC(C)=N/C(=C(\Sc2cccc(F)c2)C(N)=S)N1
InChIInChI=1S/C14H14FN3S2/c1-8-6-9(2)18-14(17-8)12(13(16)19)20-11-5-3-4-10(15)7-11/h3-7,17H,1-2H3,(H2,16,19)/b14-12-
InChIKeyUYSKSMZRIZWZGU-OWBHPGMISA-N
MW307.42 g/mol
LogP3.34
Rot. Bonds3

About (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide

(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide (PubChem CID 143836929) has the molecular formula C14H14FN3S2 and a molecular weight of 307.42 g/mol. Its IUPAC name is (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide.

Molecular Properties

Compound Name(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide
PubChem CID143836929
Molecular FormulaC14H14FN3S2
Molecular Weight307.42 g/mol
Exact Mass307.06
IUPAC Name(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide
SMILESCC1=CC(C)=N/C(=C(\Sc2cccc(F)c2)C(N)=S)N1
InChIInChI=1S/C14H14FN3S2/c1-8-6-9(2)18-14(17-8)12(13(16)19)20-11-5-3-4-10(15)7-11/h3-7,17H,1-2H3,(H2,16,19)/b14-12-
InChIKeyUYSKSMZRIZWZGU-OWBHPGMISA-N
XLogP3.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide?
The IUPAC name of (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide (CID 143836929) is (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide.
What is the SMILES notation for (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide?
The canonical SMILES for (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide is CC1=CC(C)=N/C(=C(\Sc2cccc(F)c2)C(N)=S)N1.
What is the InChIKey of (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide?
The InChIKey is UYSKSMZRIZWZGU-OWBHPGMISA-N. The full InChI is InChI=1S/C14H14FN3S2/c1-8-6-9(2)18-14(17-8)12(13(16)19)20-11-5-3-4-10(15)7-11/h3-7,17H,1-2H3,(H2,16,19)/b14-12-.
What are the key properties of (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide?
(2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide has a molecular weight of 307.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-2-(3-fluorophenyl)sulfanylethanethioamide is sourced from PubChem (CID 143836929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).